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

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H20N6O
Molecular Weight 360.4124
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-DESMETHYL GLASDEGIB

SMILES

O=C(N[C@@H]1CCN[C@H](C1)C2=NC3=CC=CC=C3N2)NC4=CC=C(C=C4)C#N

InChI

InChIKey=YCKOMQLGYYEBHS-CRAIPNDOSA-N
InChI=1S/C20H20N6O/c21-12-13-5-7-14(8-6-13)23-20(27)24-15-9-10-22-18(11-15)19-25-16-3-1-2-4-17(16)26-19/h1-8,15,18,22H,9-11H2,(H,25,26)(H2,23,24,27)/t15-,18-/m1/s1

HIDE SMILES / InChI

Molecular Formula C20H20N6O
Molecular Weight 360.4124
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 Thu Jul 06 20:37:29 UTC 2023
Edited
by admin
on Thu Jul 06 20:37:29 UTC 2023
Record UNII
Q7K42LLA25
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DESMETHYL GLASDEGIB
Common Name English
UREA, N-((2R,4R)-2-(1H-BENZIMIDAZOL-2-YL)-4-PIPERIDINYL)-N'-(4-CYANOPHENYL)-
Systematic Name English
GLASDEGIB METABOLITE M3
Common Name English
1-((2R,4R)-2-(1H-BENZIMIDAZOL-2-YL)-4-PIPERIDYL)-3-(4-CYANOPHENYL)UREA
Systematic Name English
Code System Code Type Description
CAS
2222533-66-4
Created by admin on Thu Jul 06 20:37:29 UTC 2023 , Edited by admin on Thu Jul 06 20:37:29 UTC 2023
PRIMARY
FDA UNII
Q7K42LLA25
Created by admin on Thu Jul 06 20:37:29 UTC 2023 , Edited by admin on Thu Jul 06 20:37:29 UTC 2023
PRIMARY
PUBCHEM
155804723
Created by admin on Thu Jul 06 20:37:29 UTC 2023 , Edited by admin on Thu Jul 06 20:37:29 UTC 2023
PRIMARY PUBCHEM
Related Record Type Details
PARENT -> METABOLITE
Glasdegib was the most abundant circulating component in plasma, constituting 69% of plasma radioactivity, with minor circulating metabolites each being <8% of radioactivity.