N-(4-METHOXY-2-(METHYLAMINO)-5-((4-(1-METHYLINDOL-3-YL)PYRIMIDIN-2-YL)AMINO)PHENYL)PROP-2-ENAMIDE — Substances (GSRS)

Codes

Uuid
0749fae4-4e0c-3331-a729-8d592106035c
Code
145022764
Type
PRIMARY
Url
https://pubchem.ncbi.nlm.nih.gov/compound/145022764
Code system
PUBCHEM
References
9372cb4c-37b8-b243-57b1-67a6c626dd69
Uuid
c153c59f-4bff-4394-8d8e-02b9f7516258
Code
BCQ0XF3C37
Type
PRIMARY
Code system
FDA UNII

Relationships

Uuid
cb451f18-114b-4506-8da2-958a5a9e87fa
Comments
This metabolite was detected in human hepatocytes.
Type
PARENT->METABOLITE
Amount
Uuid
963ec0f9-c482-4ec9-bf25-b5366e768b62
Mediator substance
Uuid
54fb5f1c-ddae-47bd-8591-10babff9dc90
Refuuid
4275827d-e329-4907-95b5-7d690692872a
Name
CYTOCHROME P450 3A4
UNII
PUO0521HZV
Linking ID
PUO0521HZV
Ref pname
CYTOCHROME P450 3A4
Substance class
reference
References
c2eb35db-5177-4503-b183-cc9840ede8e2, 73d71802-5e64-4145-92f5-41b93f7fcbac
Related substance
Uuid
77281dda-74aa-45fa-92fe-8b0a35cc3713
Refuuid
9b9f5ca4-6cd2-42f0-978a-ffd260edd21a
Name
OSIMERTINIB
UNII
3C06JJ0Z2O
Linking ID
3C06JJ0Z2O
Ref pname
OSIMERTINIB
Substance class
reference

Names

Uuid
9b213e34-f9fa-e114-c6eb-3e6498496085
Name
N-(4-METHOXY-2-(METHYLAMINO)-5-((4-(1-METHYLINDOL-3-YL)PYRIMIDIN-2-YL)AMINO)PHENYL)PROP-2-ENAMIDE
StdName
N-(4-METHOXY-2-(METHYLAMINO)-5-((4-(1-METHYLINDOL-3-YL)PYRIMIDIN-2-YL)AMINO)PHENYL)PROP-2-ENAMIDE
Type
sys
Preferred
false
Display name
true
Languages
en
References
f84199b4-c0e5-90f2-8564-9385997585ba
Uuid
95ecc220-34ec-de7c-f74b-ab5d3e2a6096
Name
OSIMERTINIB METABOLITE M2
StdName
OSIMERTINIB METABOLITE M2
Type
cn
Preferred
false
Display name
false
Languages
en
References
628fc597-462e-773d-870f-c23c02c23535

References

Uuid
628fc597-462e-773d-870f-c23c02c23535
Url
http://dmd.aspetjournals.org/content/44/8/1201
Doc type
JA
Public domain
true
Citation
Metabolic Disposition of Osimertinib in Rats, Dogs, and Humans: Insights into a Drug Designed to Bind Covalently to a Cysteine Residue of Epidermal Growth Factor Receptor Paul A. Dickinson, Mireille V. Cantarini, Jo Collier, Paul Frewer, Scott Martin, Kathryn Pickup and Peter Ballard Drug Metabolism and Disposition August 2016, 44 (8) 1201-1212; DOI: https://doi.org/10.1124/dmd.115.069203
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
f84199b4-c0e5-90f2-8564-9385997585ba
Citation
FDA_SRS
Doc type
SRS
Public domain
true
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
9372cb4c-37b8-b243-57b1-67a6c626dd69
Citation
PUBCHEM
Doc type
PUBCHEM
Public domain
true
Uuid
c2eb35db-5177-4503-b183-cc9840ede8e2
Url
http://dmd.aspetjournals.org/content/44/8/1201
Doc type
JA
Public domain
true
Citation
Metabolic Disposition of Osimertinib in Rats, Dogs, and Humans: Insights into a Drug Designed to Bind Covalently to a Cysteine Residue of Epidermal Growth Factor Receptor Paul A. Dickinson, Mireille V. Cantarini, Jo Collier, Paul Frewer, Scott Martin, Kathryn Pickup and Peter Ballard Drug Metabolism and Disposition August 2016, 44 (8) 1201-1212; DOI: https://doi.org/10.1124/dmd.115.069203
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
73d71802-5e64-4145-92f5-41b93f7fcbac
Url
https://aacrjournals.org/clincancerres/article/24/9/2138/81334/Identification-of-Novel-Pathways-of-Osimertinib
Doc type
JA
Public domain
true
Citation
MacLeod, A. Kenneth, et al. "Identification of Novel Pathways of Osimertinib Disposition and Potential Implications for the Outcome of Lung Cancer TherapyOsimertinib Metabolism in Humanized Mice." Clinical Cancer Research 24.9 (2018): 2138-2147.

Moieties

Uuid
20fc53a0-9941-3e4c-ea88-2ac0b343c708
ID
20fc53a0-9941-3e4c-ea88-2ac0b343c708
Smiles
C=CC(=O)Nc1cc(c(cc1NC)OC)Nc2nccc(-c3cn(C)c4ccccc34)n2
Formula
C24H24N6O2
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
ACHIRAL
Defined stereo
0
Ez centers
0
Molecular weight
428.4873
Optical activity
NONE
Stereo centers
0
Molfile
Marvin 01132101522D 32 35 0 0 0 0 999 V2000 14.3511 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6866 -1.5787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4936 -1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5799 -2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8261 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2741 -2.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4672 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2122 -3.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7643 -3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5711 -3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2944 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2944 -3.8081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0087 -4.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0087 -5.0456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -5.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4376 -5.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4376 -4.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1522 -3.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1522 -5.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1522 -6.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4376 -6.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -6.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4376 -7.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -7.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0087 -7.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2944 -7.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -8.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8667 -6.6956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8667 -7.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -3.8081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0087 -2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 6 5 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 30 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 21 20 1 0 0 0 0 20 28 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 28 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 2 0 0 0 0 M END
Count amount
Type
MOL RATIO
Average
1
Units
MOL RATIO
Uuid
0fe312c1-786d-4daa-8f4d-8c356c235db1

Structure

ID: 16358dd4-62f6-1e85-3ebc-a043a467d0ef
Smiles: C=CC(=O)Nc1cc(c(cc1NC)OC)Nc2nccc(-c3cn(C)c4ccccc34)n2
Formula: C24H24N6O2
Atropisomerism: No
Charge: 0
Count: 1
Stereochemistry: ACHIRAL
Defined stereo: 0
Ez centers: 0
Molecular weight: 428.4873
Optical activity: NONE
Stereo centers: 0
Molfile: Marvin 01132101212D 32 35 0 0 0 0 999 V2000 14.3511 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6866 -1.5787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4936 -1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5799 -2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8261 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2741 -2.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4672 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2122 -3.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7643 -3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5711 -3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2944 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2944 -3.8081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0087 -4.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0087 -5.0456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -5.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4376 -5.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4376 -4.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1522 -3.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1522 -5.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1522 -6.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4376 -6.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -6.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4376 -7.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -7.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0087 -7.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2944 -7.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -8.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8667 -6.6956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8667 -7.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -3.8081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7233 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0087 -2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 5 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 15 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 24 27 2 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 13 30 2 0 0 0 0 31 30 1 0 0 0 0 32 31 2 0 0 0 0 11 32 1 0 0 0 0 M END
References: f84199b4-c0e5-90f2-8564-9385997585ba