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

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H22ClF3N6O3S
Molecular Weight 591.004
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of Monlunabant

SMILES

[H][C@@]1(CN(N=C1C2=CC=C(Cl)C=C2)C(NS(=O)(=O)C3=CC=C(C=C3)C(F)(F)F)=NC(=N)NC(C)=O)C4=CC=CC=C4

InChI

InChIKey=GYJPQNPVIJXXTA-JOCHJYFZSA-N
InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1

HIDE SMILES / InChI

Molecular Formula C26H22ClF3N6O3S
Molecular Weight 591.004
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:33:29 UTC 2023
Edited
by admin
on Sat Dec 16 19:33:29 UTC 2023
Record UNII
4G8X27X87A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Monlunabant
INN  
Official Name English
Acetamide, N-[[[[(4S)-3-(4-chlorophenyl)-4,5-dihydro-4-phenyl-1H-pyrazol-1-yl][[[4-(trifluoromethyl)phenyl]sulfonyl]amino]methylene]amino]iminomethyl]-
Common Name English
(4S)-3-(4-chlorophenyl)-4,5-dihydro-N′-(acetylamino(imino)methyl)-4-phenyl-N-[[4-(trifluoromethyl)phenyl]sulfonyl]-1H-pyrazole-1-carboximidamide
Systematic Name English
MRI-1891, (S)-
Code English
monlunabant [INN]
Common Name English
MRI-1891
Code English
Code System Code Type Description
INN
12668
Created by admin on Sat Dec 16 19:33:30 UTC 2023 , Edited by admin on Sat Dec 16 19:33:30 UTC 2023
PRIMARY
CAS
2712480-46-9
Created by admin on Sat Dec 16 19:33:30 UTC 2023 , Edited by admin on Sat Dec 16 19:33:30 UTC 2023
PRIMARY
PUBCHEM
156861524
Created by admin on Sat Dec 16 19:33:30 UTC 2023 , Edited by admin on Sat Dec 16 19:33:30 UTC 2023
PRIMARY
FDA UNII
4G8X27X87A
Created by admin on Sat Dec 16 19:33:30 UTC 2023 , Edited by admin on Sat Dec 16 19:33:30 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
Related Record Type Details
ACTIVE MOIETY