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Details

Stereochemistry UNKNOWN
Molecular Formula C27H32ClFN6O4S
Molecular Weight 591.0992
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-AMINO-3-(3-((4-(3-CHLORO-4-FLUORO-ANILINO)-7-METHOXY-QUINAZOLIN-6-YL)AMINO)-3-OXO-1-(1-PIPERIDYLMETHYL)PROPYL)SULFANYL-PROPANOIC ACID, (2R)-

SMILES

COc1cc2c(cc1N=C(CC([H])(CN3CCCCC3)SC[C@@]([H])(C(=O)O)N)O)c(ncn2)Nc4ccc(c(c4)Cl)F

InChI

InChIKey=JACXJKYDLZNKQS-LFABVHOISA-N
InChI=1S/C27H32ClFN6O4S/c1-39-24-12-22-18(26(32-15-31-22)33-16-5-6-20(29)19(28)9-16)11-23(24)34-25(36)10-17(40-14-21(30)27(37)38)13-35-7-3-2-4-8-35/h5-6,9,11-12,15,17,21H,2-4,7-8,10,13-14,30H2,1H3,(H,34,36)(H,37,38)(H,31,32,33)/t17?,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H32ClFN6O4S
Molecular Weight 591.0992
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 1 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 10:40:44 UTC 2021
Edited
by admin
on Sat Jun 26 10:40:44 UTC 2021
Record UNII
SOA52D3NLL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-AMINO-3-(3-((4-(3-CHLORO-4-FLUORO-ANILINO)-7-METHOXY-QUINAZOLIN-6-YL)AMINO)-3-OXO-1-(1-PIPERIDYLMETHYL)PROPYL)SULFANYL-PROPANOIC ACID, (2R)-
Common Name English
L-CYSTEINE, S-(3-((4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-METHOXY-6-QUINAZOLINYL)AMINO)-3-OXO-1-(1-PIPERIDINYLMETHYL)PROPYL)-
Systematic Name English
(2R)-2-AMINO-3-(3-((4-(3-CHLORO-4-FLUORO-ANILINO)-7-METHOXY-QUINAZOLIN-6-YL)AMINO)-3-OXO-1-(1-PIPERIDYLMETHYL)PROPYL)SULFANYL-PROPANOIC ACID
Systematic Name English
DACOMITINIB CYSTEINE CONJUGATE
Common Name English
DACOMITINIB METABOLITE M2
Common Name English
Code System Code Type Description
FDA UNII
SOA52D3NLL
Created by admin on Sat Jun 26 10:40:44 UTC 2021 , Edited by admin on Sat Jun 26 10:40:44 UTC 2021
PRIMARY
CAS
1262034-38-7
Created by admin on Sat Jun 26 10:40:44 UTC 2021 , Edited by admin on Sat Jun 26 10:40:44 UTC 2021
PRIMARY
PUBCHEM
119058027
Created by admin on Sat Jun 26 10:40:44 UTC 2021 , Edited by admin on Sat Jun 26 10:40:44 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
In addition, it is likely that dacomitinib underwent glutathione conjugation with subsequent hydrolysis to form the cysteine conjugate (M2).
MAJOR
FECAL