BMS-823778

Ligand id: 10158

Name: BMS-823778

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 50.42
Molecular weight 327.11
XLogP 5.57
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
Synonyms
compound 2 [Li et al., 2018]
Comments
BMS-823778 is an orally bioavailable clinical lead inhibitor of hydroxysteroid 11-beta dehydrogenase 1 (11β-HSD) [5] which is the enzyme that converts inactive cortisone to biologically active costisol [2]. We show the chemical structure for BMS-823778 free base. Some bioactivity data may have been determined using the hydrochloride salt (PubChem CID 54669979). BMS-823778 was developed for potential treatment of type 2 diabetes and metabolic syndrome.
Database Links
CAS Registry No. 1140897-32-0 (source: PubChem)
GtoPdb PubChem SID 381118868
PubChem CID 42634627
RCSB PDB Ligand HJG
Search Google for chemical match using the InChIKey PTIFVLOBVCIMKL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PTIFVLOBVCIMKL
Search UniChem for chemical match using the InChIKey PTIFVLOBVCIMKL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PTIFVLOBVCIMKL
SynPHARM 85793 (in complex with hydroxysteroid 11-beta dehydrogenase 1)