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Details

Stereochemistry RACEMIC
Molecular Formula C24H23N5O2
Molecular Weight 413.4726
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-HYDROXY-APATINIB, TRANS-

SMILES

c1cc(c(nc1)NCc2ccncc2)C(=O)Nc3ccc(cc3)[C@]4(CC[C@]([H])(C4)O)C#N

InChI

InChIKey=PIRKQCNHXCEZRZ-YKSBVNFPSA-N
InChI=1S/C24H23N5O2/c25-16-24(10-7-20(30)14-24)18-3-5-19(6-4-18)29-23(31)21-2-1-11-27-22(21)28-15-17-8-12-26-13-9-17/h1-6,8-9,11-13,20,30H,7,10,14-15H2,(H,27,28)(H,29,31)/t20-,24+/m1/s1

HIDE SMILES / InChI

Molecular Formula C24H23N5O2
Molecular Weight 413.4726
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 05:50:38 UTC 2021
Edited
by admin
on Sat Jun 26 05:50:38 UTC 2021
Record UNII
WD3N2P38NO
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-HYDROXY-APATINIB, TRANS-
Common Name English
3-PYRIDINECARBOXAMIDE, N-(4-((1R,3R)-1-CYANO-3-HYDROXYCYCLOPENTYL)PHENYL)-2-((4-PYRIDINYLMETHYL)AMINO)-, REL-
Systematic Name English
APATINIB METABOLITE M1-1
Common Name English
Code System Code Type Description
FDA UNII
WD3N2P38NO
Created by admin on Sat Jun 26 05:50:38 UTC 2021 , Edited by admin on Sat Jun 26 05:50:38 UTC 2021
PRIMARY
PUBCHEM
71664674
Created by admin on Sat Jun 26 05:50:38 UTC 2021 , Edited by admin on Sat Jun 26 05:50:38 UTC 2021
PRIMARY
CAS
1376710-38-1
Created by admin on Sat Jun 26 05:50:38 UTC 2021 , Edited by admin on Sat Jun 26 05:50:38 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
BINDER->LIGAND
BINDING
TARGET -> INHIBITOR
IC50
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA
PARENT -> METABOLITE
FECAL
PARENT -> METABOLITE
URINE
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC AT DAY 28

ONCE DAILY

ORAL ADMINISTRATION

DOSE

Tmax PHARMACOKINETIC DOSE

ORAL ADMINISTRATION

AT DAY 28

ONCE DAILY