vacquinol-1

Ligand id: 8373

Name: vacquinol-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 45.15
Molecular weight 352.13
XLogP 5.01
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol
Synonyms
NSC13316
Database Links
ChEMBL Ligand CHEMBL1393664
PubChem CID 224644
Search Google for chemical match using the InChIKey VKLJPGAHSLIQKH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VKLJPGAHSLIQKH
Search UniChem for chemical match using the InChIKey VKLJPGAHSLIQKH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VKLJPGAHSLIQKH
Comments
We represent this molecule with no stereochemical assignments to represent the racemic mixture ariisng from the presence of two steroecentres. The compound can exist as RS (PubChem CID 36691047), SR (PubChem CID 36691042), RR (PubChem CID 36691044) or SS (PubChem CID 3246043) enantiomers. The compound is contained in the National Cancer Institute (NCI) Diversity Set II which is a freely accessible compound repository maintained as part of the Developmental Therapeutics Program (DTP). The DTP provides online, open access to screening data and compound structural details for small molecules that may be of use in anti-cancer (and anti-HIV) drug discovery programmes.