compound 1a [PMID: 18573659]

Ligand id: 8872

Name: compound 1a [PMID: 18573659]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 53.6
Molecular weight 525.06
XLogP 4.48
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(3S)-1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]pyrrolidin-3-yl]-3,4-dichlorobenzamide
Database Links
CAS Registry No. 1055325-25-1 (source: PubChem)
ChEMBL Ligand CHEMBL495075
PubChem CID 24893978
Search Google for chemical match using the InChIKey SXVZDDYARZWATR-KRWDZBQOSA-N
Search Google for chemicals with the same backbone SXVZDDYARZWATR
Search UniChem for chemical match using the InChIKey SXVZDDYARZWATR-KRWDZBQOSA-N
Search UniChem for chemicals with the same backbone SXVZDDYARZWATR
Comments
Compound 1a is a rationally designed urotensin-II receptor (UTS2R) antagonist [1].