L745870   Click here for help

GtoPdb Ligand ID: 3303

Synonyms: L 745870 | L-745,870
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 35.16
Molecular weight 326.13
XLogP 3.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)N1CCN(CC1)Cc1c[nH]c2c1cccn2
Isomeric SMILES Clc1ccc(cc1)N1CCN(CC1)Cc1c[nH]c2c1cccn2
InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChI Key OGJGQVFWEPNYSB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
Synonyms Click here for help
L 745870 | L-745,870
Database Links Click here for help
CAS Registry No. 158985-00-3 (source: Scifinder)
ChEMBL Ligand CHEMBL267014
GtoPdb PubChem SID 178100340
PubChem CID 5311200
RCSB PDB Ligand L74
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Wikipedia L-745,870