compound 30 [PMID: 21757343]   Click here for help

GtoPdb Ligand ID: 6407

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 74.33
Molecular weight 383.09
XLogP 3.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cccc(c1)c1ncc(c(c1)C)C1CCCN1C(=O)c1nccs1
Isomeric SMILES Clc1cccc(c1)c1ncc(c(c1)C)[C@H]1CCCN1C(=O)c1nccs1
InChI InChI=1S/C20H18ClN3OS/c1-13-10-17(14-4-2-5-15(21)11-14)23-12-16(13)18-6-3-8-24(18)20(25)19-22-7-9-26-19/h2,4-5,7,9-12,18H,3,6,8H2,1H3/t18-/m1/s1
InChI Key GCSDBTCZHROCLZ-GOSISDBHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(3-chlorophenyl)-4-methyl-5-[(2R)-1-[(1,3-thiazol-2-yl)carbonyl]pyrrolidin-2-yl]pyridine
Database Links Click here for help
ChEMBL Ligand CHEMBL1808901
GtoPdb PubChem SID 178103023
PubChem CID 53380924
Search Google for chemical match using the InChIKey GCSDBTCZHROCLZ-GOSISDBHSA-N
Search Google for chemicals with the same backbone GCSDBTCZHROCLZ
UniChem Compound Search for chemical match using the InChIKey GCSDBTCZHROCLZ-GOSISDBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey GCSDBTCZHROCLZ-GOSISDBHSA-N