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

Details

Stereochemistry ABSOLUTE
Molecular Formula C25H25N3O3
Molecular Weight 415.4843
Optical Activity NONE
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0
Stereo Comments Meso

SHOW SMILES / InChI
Structure of Engasertib

SMILES

CCN1C(=O)COC2=NC(C3=CC=C(C=C3)[C@@]4(N)C[C@H](O)C4)=C(C=C12)C5=CC=CC=C5

InChI

InChIKey=BPHCAPAOSHZYJY-KJDSRRNHSA-N
InChI=1S/C25H25N3O3/c1-2-28-21-12-20(16-6-4-3-5-7-16)23(27-24(21)31-15-22(28)30)17-8-10-18(11-9-17)25(26)13-19(29)14-25/h3-12,19,29H,2,13-15,26H2,1H3/t19-,25+

HIDE SMILES / InChI

Molecular Formula C25H25N3O3
Molecular Weight 415.4843
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 Wed Apr 02 10:20:35 GMT 2025
Edited
by admin
on Wed Apr 02 10:20:35 GMT 2025
Record UNII
K2US8HW4TQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Engasertib
INN  
Official Name English
VAD-044
Preferred Name English
VAD044
Code English
engasertib [INN]
Common Name English
1H-Pyrido[2,3-b][1,4]oxazin-2(3H)-one, 6-[4-(cis-1-amino-3-hydroxycyclobutyl)phenyl]-1-ethyl-7-phenyl-
Systematic Name English
Code System Code Type Description
FDA UNII
K2US8HW4TQ
Created by admin on Wed Apr 02 10:20:35 GMT 2025 , Edited by admin on Wed Apr 02 10:20:35 GMT 2025
PRIMARY
CAS
1313439-71-2
Created by admin on Wed Apr 02 10:20:35 GMT 2025 , Edited by admin on Wed Apr 02 10:20:35 GMT 2025
PRIMARY
INN
13307
Created by admin on Wed Apr 02 10:20:35 GMT 2025 , Edited by admin on Wed Apr 02 10:20:35 GMT 2025
PRIMARY
SMS_ID
300000031112
Created by admin on Wed Apr 02 10:20:35 GMT 2025 , Edited by admin on Wed Apr 02 10:20:35 GMT 2025
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
TARGET -> INHIBITOR
ALLOSTERIC
TARGET -> INHIBITOR
ALLOSTERIC
Related Record Type Details
ACTIVE MOIETY
serine/threonine kinase inhibitor