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Details

Stereochemistry ACHIRAL
Molecular Formula C24H25ClFN5O2
Molecular Weight 469.939
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of DACOMITINIB ANHYDROUS

SMILES

COC1=CC2=C(C=C1NC(=O)\C=C\CN3CCCCC3)C(NC4=CC(Cl)=C(F)C=C4)=NC=N2

InChI

InChIKey=LVXJQMNHJWSHET-AATRIKPKSA-N
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

HIDE SMILES / InChI

Molecular Formula C24H25ClFN5O2
Molecular Weight 469.939
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Mar 06 12:33:25 UTC 2018
Edited
by admin
on Tue Mar 06 12:33:25 UTC 2018
Record UNII
2XJX250C20
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DACOMITINIB ANHYDROUS
Common Name English
(2E)-N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-METHOXYQUINAZOLIN-6-YL)-4-PIPERIDIN-1-YLBUT-2-ENAMIDE
Systematic Name English
DACOMITINIB [WHO-DD]
Common Name English
PF-00299804
Code English
DACOMITINIB [INN]
Common Name English
Code System Code Type Description
INN
9314
Created by admin on Tue Mar 06 12:33:25 UTC 2018 , Edited by admin on Tue Mar 06 12:33:25 UTC 2018
PRIMARY
CAS
1110813-31-4
Created by admin on Tue Mar 06 12:33:25 UTC 2018 , Edited by admin on Tue Mar 06 12:33:25 UTC 2018
PRIMARY
PUBCHEM
11511120
Created by admin on Tue Mar 06 12:33:25 UTC 2018 , Edited by admin on Tue Mar 06 12:33:25 UTC 2018
PRIMARY SWITZERF
EPA CompTox
1110813-31-4
Created by admin on Tue Mar 06 12:33:25 UTC 2018 , Edited by admin on Tue Mar 06 12:33:25 UTC 2018
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
METABOLIC ENZYME -> SUBSTRATE
IN-VITRO
METABOLIC ENZYME -> SUBSTRATE
IN-VITRO
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METABOLITE -> PARENT
MINOR
FECAL
METABOLITE -> PARENT
In addition, it is likely that dacomitinib underwent glutathione conjugation with subsequent hydrolysis to form the cysteine conjugate (M2).
MAJOR
FECAL
METABOLITE -> PARENT
MINOR
FECAL
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ACTIVE MOIETY