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

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H24F2N4O3
Molecular Weight 406.4271
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALDUMASTAT

SMILES

C[C@@]1([H])CN(CCN1c2cc(cc(c2)F)F)C(=O)CC[C@]3(C4CC4)C(=NC(=N3)O)O

InChI

InChIKey=CMLVKUWQFZQPPS-YUNKPMOVSA-N
InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1

HIDE SMILES / InChI

Molecular Formula C20H24F2N4O3
Molecular Weight 406.4271
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 14:54:50 UTC 2021
Edited
by admin
on Sat Jun 26 14:54:50 UTC 2021
Record UNII
EI4HZ6P03E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ALDUMASTAT
USAN   INN  
Official Name English
GLPG-1972
Code English
S-201086
Code English
(5S)-5-CYCLOPROPYL-5-(3-((3S)-4-(3,5-DIFLUOROPHENYL)-3-METHYLPIPERAZIN-1-YL)-3- OXOPROPYL)IMIDAZOLIDINE-2,4-DIONE
Systematic Name English
(S)-5-CYCLOPROPYL-5-(3-((S)-4-(3,5-DIFLUOROPHENYL)-3METHYLPIPERAZIN-1-YL)-3-OXOPROPYL)IMIDAZOLIDINE-2,4-DIONE
Systematic Name English
S201086
Code English
G504572
Code English
G-504572
Code English
GLPG1972
Code English
ALDUMASTAT [USAN]
Common Name English
2,4-IMIDAZOLIDINEDIONE, 5-CYCLOPROPYL-5-(3-((3S)-4-(3,5-DIFLUOROPHENYL)-3-METHYL-1-PIPERAZINYL)-3-OXOPROPYL)-, (5S)-
Systematic Name English
ALDUMASTAT [INN]
Common Name English
Code System Code Type Description
CAS
1957278-93-1
Created by admin on Sat Jun 26 14:54:50 UTC 2021 , Edited by admin on Sat Jun 26 14:54:50 UTC 2021
PRIMARY
NCI_THESAURUS
C175739
Created by admin on Sat Jun 26 14:54:50 UTC 2021 , Edited by admin on Sat Jun 26 14:54:50 UTC 2021
PRIMARY
FDA UNII
EI4HZ6P03E
Created by admin on Sat Jun 26 14:54:50 UTC 2021 , Edited by admin on Sat Jun 26 14:54:50 UTC 2021
PRIMARY
PUBCHEM
121448788
Created by admin on Sat Jun 26 14:54:50 UTC 2021 , Edited by admin on Sat Jun 26 14:54:50 UTC 2021
PRIMARY
INN
11494
Created by admin on Sat Jun 26 14:54:50 UTC 2021 , Edited by admin on Sat Jun 26 14:54:50 UTC 2021
PRIMARY
Related Record Type Details
METABOLIC ENZYME -> NON-SUBSTRATE
METABOLIC ENZYME -> NON-SUBSTRATE
METABOLIC ENZYME -> INDUCER
METABOLIC ENZYME -> SUBSTRATE
MAJOR
METABOLIC ENZYME -> SUBSTRATE
MAJOR
METABOLIC ENZYME -> SUBSTRATE
BINDER->LIGAND
BINDING
METABOLIC ENZYME -> NON-SUBSTRATE
METABOLIC ENZYME -> SUBSTRATE
MINOR
METABOLIC ENZYME -> NON-SUBSTRATE
TARGET -> INHIBITOR
IC50
TARGET -> INHIBITOR
IC50
METABOLIC ENZYME -> NON-SUBSTRATE
TARGET -> INHIBITOR
IC50
Related Record Type Details
ACTIVE MOIETY