Substances (GSRS)

(1S,3S,5S)-2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)…

Also: 2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-, (1S,3S,5S)-, 5-HYDROXY SAX…

chemicalUNII PB91NV4HAN

Open FDA's page for this record

Substance class

chemical

Definition type

PRIMARY

Definition level

COMPLETE

Uuid

bea6c35d-32c5-4712-bfbe-7ebca682053f

Version

UNII

PB91NV4HAN

Codes

Uuid
c8f2157b-15a2-47ad-9496-712f00f4eb30
Code
841302-24-7
Type
PRIMARY
Url
https://commonchemistry.cas.org/detail?cas_rn=841302-24-7
Code system
CAS
References
fa231003-0132-45f4-934e-b3362844e837
Uuid
9094eb19-5f40-41b7-92f6-a5fdd0565edc
Code
DBMET00459
Type
PRIMARY
Url
https://go.drugbank.com/metabolites/DBMET00459
Code system
DRUG BANK
Uuid
9882e70a-24c0-4c85-9754-48cb1831c739
Code
PB91NV4HAN
Type
PRIMARY
Code system
FDA UNII
Uuid
1564c2e4-5407-d3cb-07de-53e43ae5328f
Code
23645678
Type
PRIMARY
Url
https://pubchem.ncbi.nlm.nih.gov/compound/23645678
Code system
PUBCHEM
References
472e4934-b495-e3cb-40ed-2aa5b61a2495
Uuid
64eb341d-4047-f6db-bd0d-f125c816e053
Code
DTXSID80857837
Type
PRIMARY
Url
https://comptox.epa.gov/dashboard/chemical/details/DTXSID80857837
Code system
EPA CompTox
References
920fcd2d-e631-cd8c-1aaa-6227c6143efb

References

Uuid
21bb60d9-b8ec-4fca-949b-33bd7188752a
Url
http://dmd.aspetjournals.org/content/40/7/1345
Doc type
JA
Public domain
true
Citation
Characterization of the In Vitro and In Vivo Metabolism and Disposition and Cytochrome P450 Inhibition/Induction Profile of Saxagliptin in Human Hong Su, David W. Boulton, Anthony Barros, Lifei Wang, Kai Cao, Samuel J. Bonacorsi, Ramaswamy A. Iyer, W. Griffith Humphreys and Lisa J. Christopher Drug Metabolism and Disposition July 2012, 40 (7) 1345-1356; DOI: https://doi.org/10.1124/dmd.112.045450
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
921c6ecb-05bc-2422-aeba-fb8066d15ee5
Url
http://dmd.aspetjournals.org/content/40/7/1345
Doc type
JA
Public domain
true
Citation
Characterization of the In Vitro and In Vivo Metabolism and Disposition and Cytochrome P450 Inhibition/Induction Profile of Saxagliptin in Human Hong Su, David W. Boulton, Anthony Barros, Lifei Wang, Kai Cao, Samuel J. Bonacorsi, Ramaswamy A. Iyer, W. Griffith Humphreys and Lisa J. Christopher Drug Metabolism and Disposition July 2012, 40 (7) 1345-1356; DOI: https://doi.org/10.1124/dmd.112.045450
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
ff009a9d-ab34-b0a2-f175-dd6435f7b279
Citation
https://www.accessdata.fda.gov/drugsatfda_docs/nda/2009/022350s000_ClinPharmR_P1.pdf
Doc type
NDA PUBLIC REVIEW
Public domain
true
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
8527d3b2-4330-0bdb-f6f0-223a76221ad6
Citation
stn
Doc type
STN (SCIFINDER)
Public domain
true
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
ac19ee6d-45f4-c501-7ba3-60533d9cc52d
Citation
https://www.drugbank.ca/drugs/DB06335
Doc type
DRUGBANK
Public domain
true
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
fa231003-0132-45f4-934e-b3362844e837
Citation
STN
Doc type
STN (SCIFINDER)
Public domain
true
Uuid
472e4934-b495-e3cb-40ed-2aa5b61a2495
Citation
PUBCHEM
Doc type
PUBCHEM
Public domain
true
Uuid
920fcd2d-e631-cd8c-1aaa-6227c6143efb
Citation
EPA CompTox
Doc type
EPA
Public domain
true

Moieties

Uuid
86fb8ff9-3f5f-a7f4-c6c0-054f3002cdf6
ID
86fb8ff9-3f5f-a7f4-c6c0-054f3002cdf6
Smiles
C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)(CC(C5)(C4)O)O)N
Formula
C18H25N3O3
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
MIXED
Defined stereo
4
Ez centers
0
Molecular weight
331.4101
Optical activity
UNSPECIFIED
Stereo centers
6
Molfile
Marvin 01132107002D 24 28 0 0 1 0 999 V2000 14.6521 -4.2604 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0 14.2469 -4.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4800 -4.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8830 -3.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9003 -4.9688 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 15.4972 -5.6787 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0 15.2545 -6.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0540 -6.2953 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0 16.8167 -5.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7223 -5.1458 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0 17.2912 -4.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8723 -3.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2329 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2258 -2.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7000 -2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6941 -2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2150 -1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 14.6207 -1.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1697 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6534 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 11.9340 -2.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1803 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1863 -3.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7466 -2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 13 1 1 0 0 0 0 4 3 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 6 0 0 0 10 5 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 12 11 3 0 0 0 0 14 13 1 0 0 0 0 23 13 1 0 0 0 0 24 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 22 15 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 19 17 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END
Count amount
Type
MOL RATIO
Average
1
Units
MOL RATIO
Uuid
7e997bd7-235e-4e42-9345-b10ea07a90f1

Structure

ID: c5afcaaf-ab88-30b9-7f16-044211b7f015
Smiles: C1[C@]2([H])C[C@]2([H])N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)(CC(C5)(C4)O)O)N
Formula: C18H25N3O3
Atropisomerism: No
Charge: 0
Count: 1
Stereochemistry: MIXED
Defined stereo: 4
Ez centers: 0
Molecular weight: 331.4101
Optical activity: UNSPECIFIED
Stereo centers: 6
Molfile: Marvin 01132110132D 26 30 0 0 1 0 999 V2000 15.9003 -4.9688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4972 -5.6787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0540 -6.2953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8167 -5.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7223 -5.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2912 -4.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8723 -3.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2545 -6.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0660 -7.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6999 -5.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4800 -4.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8830 -3.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6521 -4.2604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2469 -4.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2329 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7466 -2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2150 -1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6941 -2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7000 -2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2258 -2.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1803 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6534 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1863 -3.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1697 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6207 -1.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9340 -2.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 7 6 3 0 0 0 0 5 1 1 0 0 0 0 3 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 1 0 0 0 2 10 1 1 0 0 0 11 1 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 13 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 15 1 0 0 0 0 24 22 1 0 0 0 0 24 17 1 0 0 0 0 25 17 1 0 0 0 0 22 26 1 0 0 0 0 M END
References: ff009a9d-ab34-b0a2-f175-dd6435f7b279, 8527d3b2-4330-0bdb-f6f0-223a76221ad6, 921c6ecb-05bc-2422-aeba-fb8066d15ee5

Relationships

Uuid
83719376-5390-403b-8fcd-4a202b580d5d
Qualification
PLASMA
Type
PARENT->METABOLITE ACTIVE
Interaction type
MAJOR
Amount
Uuid
c3954457-2138-4ca8-90a6-8d53c1f0c4b8
High
70
Low
60
Units
%
Non numeric value
of the plasma radioactivity
Mediator substance
Uuid
b97a3824-1157-4def-a13f-f80f54fe279c
Refuuid
4275827d-e329-4907-95b5-7d690692872a
Name
CYTOCHROME P450 3A4
UNII
PUO0521HZV
Linking ID
PUO0521HZV
Ref pname
CYTOCHROME P450 3A4
Substance class
reference
References
ff009a9d-ab34-b0a2-f175-dd6435f7b279, 921c6ecb-05bc-2422-aeba-fb8066d15ee5
Related substance
Uuid
37e2a710-2098-48ca-a3f6-e0ee38e895b0
Refuuid
5f6cfd3e-a811-44c1-a6bd-604e77841e72
Name
SAXAGLIPTIN ANHYDROUS
UNII
8I7IO46IVQ
Linking ID
8I7IO46IVQ
Ref pname
SAXAGLIPTIN ANHYDROUS
Substance class
reference
Uuid
4b6866c9-ef67-44da-af29-ce92dd1f11b6
Qualification
URINE
Type
PARENT->METABOLITE ACTIVE
Amount
Uuid
a792aad4-f37f-4352-a858-416ba89afa86
Average
35.7
Units
%
Non numeric value
of administered radioactivity
References
921c6ecb-05bc-2422-aeba-fb8066d15ee5
Related substance
Uuid
6090afdb-0dfc-41ec-a7bd-3b44f6a43feb
Refuuid
5f6cfd3e-a811-44c1-a6bd-604e77841e72
Name
SAXAGLIPTIN ANHYDROUS
UNII
8I7IO46IVQ
Linking ID
8I7IO46IVQ
Ref pname
SAXAGLIPTIN ANHYDROUS
Substance class
reference
Uuid
fc50d2c5-2de8-41ef-a570-41e757da0c54
Qualification
FECAL
Type
PARENT->METABOLITE ACTIVE
Amount
Uuid
88a7fb7a-d535-4d8a-9d8b-3c462e1d4a1f
Average
8.4
Units
%
Non numeric value
of administered radioactivity
References
921c6ecb-05bc-2422-aeba-fb8066d15ee5
Related substance
Uuid
f69988b2-c172-4ee9-921f-4f392909b190
Refuuid
5f6cfd3e-a811-44c1-a6bd-604e77841e72
Name
SAXAGLIPTIN ANHYDROUS
UNII
8I7IO46IVQ
Linking ID
8I7IO46IVQ
Ref pname
SAXAGLIPTIN ANHYDROUS
Substance class
reference

Names

Uuid
6b1ce1f8-6263-b5b2-861e-e69fbd35f680
Name
(1S,3S,5S)-2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE
StdName
(1S,3S,5S)-2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE
Type
sys
Preferred
false
Display name
true
Languages
en
References
8527d3b2-4330-0bdb-f6f0-223a76221ad6
Uuid
ca80eb93-aeeb-5e22-c0b9-197ad7f7aefb
Name
2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-, (1S,3S,5S)-
StdName
2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-2-AMINO-2-(3,5-DIHYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-, (1S,3S,5S)-
Type
sys
Preferred
false
Display name
false
Languages
en
References
8527d3b2-4330-0bdb-f6f0-223a76221ad6
Uuid
7727261a-3ae1-6c33-70e5-0a3cf9d4ad9e
Name
5-HYDROXY SAXAGLIPTIN
StdName
5-HYDROXY SAXAGLIPTIN
Type
cn
Preferred
false
Display name
false
Languages
en
References
8527d3b2-4330-0bdb-f6f0-223a76221ad6, 921c6ecb-05bc-2422-aeba-fb8066d15ee5, ac19ee6d-45f4-c501-7ba3-60533d9cc52d
Uuid
655ed016-3325-c0c0-8053-4a3d831bf659
Name
BMS 510849
StdName
BMS 510849
Type
cn
Preferred
false
Display name
false
Languages
en
References
8527d3b2-4330-0bdb-f6f0-223a76221ad6, ff009a9d-ab34-b0a2-f175-dd6435f7b279, 921c6ecb-05bc-2422-aeba-fb8066d15ee5
Uuid
849d9f1b-167a-0041-46fb-8900ebc2a445
Name
M2 SAXAGLIPTIN HYDROXYLATED METABOLITE
StdName
M2 SAXAGLIPTIN HYDROXYLATED METABOLITE
Type
cn
Preferred
false
Display name
false
Languages
en
References
8527d3b2-4330-0bdb-f6f0-223a76221ad6, 921c6ecb-05bc-2422-aeba-fb8066d15ee5, ff009a9d-ab34-b0a2-f175-dd6435f7b279, ac19ee6d-45f4-c501-7ba3-60533d9cc52d
Uuid
ade313b4-a44a-fde3-4961-daa678e3616b
Name
SAXAGLIPTIN METABOLITE M2
StdName
SAXAGLIPTIN METABOLITE M2
Type
cn
Preferred
false
Display name
false
Languages
en
References
ff009a9d-ab34-b0a2-f175-dd6435f7b279, 921c6ecb-05bc-2422-aeba-fb8066d15ee5

Properties

Uuid
4b860b24-7777-4ddc-bed2-d7af7268f36c
Name
Tmax
Defining
false
Property type
PHARMACOKINETIC
Value
Uuid
5a6c62ae-328b-4d23-ab95-9a46af029597
Average
1.5
Units
hours
Parameters
1. Uuid
  772f2922-154a-4d03-95b2-8e7064a0f6a7
  Name
  SINGLE ORAL DOSE ADMINISTRATION
References
921c6ecb-05bc-2422-aeba-fb8066d15ee5, ff009a9d-ab34-b0a2-f175-dd6435f7b279

Data from openFDA, FDA's public API. FDA says not to rely on it to make decisions about medical care and to treat every result as unvalidated; confirm against FDA's own record and the product labeling. Not medical or legal advice.