U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C17H13ClN4O2
Molecular Weight 340.764
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-PROPENAMIDE, N-(4-((3-CHLORO-4-HYDROXYPHENYL)AMINO)-6-QUINAZOLINYL)-

SMILES

OC1=CC=C(NC2=C3C=C(NC(=O)C=C)C=CC3=NC=N2)C=C1Cl

InChI

InChIKey=JTEMQAUFXFCXLK-UHFFFAOYSA-N
InChI=1S/C17H13ClN4O2/c1-2-16(24)21-10-3-5-14-12(7-10)17(20-9-19-14)22-11-4-6-15(23)13(18)8-11/h2-9,23H,1H2,(H,21,24)(H,19,20,22)

HIDE SMILES / InChI

Molecular Formula C17H13ClN4O2
Molecular Weight 340.764
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:12:32 GMT 2023
Edited
by admin
on Sat Dec 16 16:12:32 GMT 2023
Record UNII
KBG9ZHB4Q5
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-PROPENAMIDE, N-(4-((3-CHLORO-4-HYDROXYPHENYL)AMINO)-6-QUINAZOLINYL)-
Systematic Name English
ALLITINIB METABOLITE M1
Common Name English
Code System Code Type Description
CAS
1321549-28-3
Created by admin on Sat Dec 16 16:12:32 GMT 2023 , Edited by admin on Sat Dec 16 16:12:32 GMT 2023
PRIMARY
FDA UNII
KBG9ZHB4Q5
Created by admin on Sat Dec 16 16:12:32 GMT 2023 , Edited by admin on Sat Dec 16 16:12:32 GMT 2023
PRIMARY
PUBCHEM
53354142
Created by admin on Sat Dec 16 16:12:32 GMT 2023 , Edited by admin on Sat Dec 16 16:12:32 GMT 2023
PRIMARY
Related Record Type Details
TARGET->WEAK INHIBITOR
IC50
TARGET -> INHIBITOR
IC50
Related Record Type Details
PARENT -> METABOLITE
FECAL; PLASMA; URINE