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

Details

Stereochemistry EPIMERIC
Molecular Formula C35H30N4O5
Molecular Weight 586.6365
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CGP-52421

SMILES

CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N3C4=C(C=CC=C4)C5=C3C6=C(C7=C(C=CC=C7)N26)C8=C5C(O)NC8=O)N(C)C(=O)C9=CC=CC=C9

InChI

InChIKey=ZZSBPGIGIUFJRA-YMZPHHGTSA-N
InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33?,35+/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H30N4O5
Molecular Weight 586.6365
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry
Defined Stereocenters 4 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 05:11:28 UTC 2019
Edited
by admin
on Tue Oct 22 05:11:28 UTC 2019
Record UNII
D9B1PJ9MWX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CGP-52421
Code English
7-HYDROXY-PKC412
Code English
CGP52421
Code English
BENZAMIDE, N-(2,3,10,11,12,13-HEXAHYDRO-3-HYDROXY-10-METHOXY-9-METHYL-1-OXO-9,13-EPOXY-1H,9H-DIINDOLO(1,2,3-GH:3',2',1'-LM)PYRROLO(3,4-J)(1,7)BENZODIAZONIN-11-YL)-N-METHYL-
Systematic Name English
N-(2,3,10,11,12,13-HEXAHYDRO-3-HYDROXY-10-METHOXY-9-METHYL-1-OXO-9,13-EPOXY-1H,9H-DIINDOLO(1,2,3-GH:3',2',1'-LM)PYRROLO(3,4-J)(1,7)BENZODIAZONIN-11-YL)-N-METHYLBENZAMIDE
Systematic Name English
Code System Code Type Description
CAS
179237-49-1
Created by admin on Tue Oct 22 05:11:28 UTC 2019 , Edited by admin on Tue Oct 22 05:11:28 UTC 2019
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
INHIBITOR
IC50
TARGET -> INHIBITOR
INHIBITOR
IC50
TARGET -> INHIBITOR
TARGET -> INHIBITOR
INHIBITOR
IC50
TARGET -> INHIBITOR
INHIBITOR
IC50
Related Record Type Details
PARENT -> METABOLITE LESS ACTIVE