DS-1001B

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key UPPAAWQBZQBNIE-USRGLUTNSA-N
Smile CC(C)(C)N.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
InChI
InChI=1S/C25H18Cl3FN2O4.C4H11N/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28;1-4(2,3)5/h4-11H,1-3H3,(H,32,33);5H2,1-3H3/b8-7+;

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29Cl3FN3O4
Molecular Weight 608.93
AlogP 7.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 85.33
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor Other PubMed

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4650282
CONTENTS