compound 17 [PMID: 17125263]   Click here for help

GtoPdb Ligand ID: 1306

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 0
Rotatable bonds 4
Topological polar surface area 65.85
Molecular weight 485.13
XLogP 6.74
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)c1cc2c(s1)c(=O)n(cn2)c1ccc2c(c1)ccc(c2)CN1CCCCC1
Isomeric SMILES Clc1ccc(cc1)c1cc2c(s1)c(=O)n(cn2)c1ccc2c(c1)ccc(c2)CN1CCCCC1
InChI InChI=1S/C28H24ClN3OS/c29-23-9-6-20(7-10-23)26-16-25-27(34-26)28(33)32(18-30-25)24-11-8-21-14-19(4-5-22(21)15-24)17-31-12-2-1-3-13-31/h4-11,14-16,18H,1-3,12-13,17H2
InChI Key FJPBPFUKHDZYIJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)naphthalen-2-yl]thieno[2,3-e]pyrimidin-4-one
Database Links Click here for help
BindingDB Ligand 50199266
ChEBI CHEBI:461665
ChEMBL Ligand CHEMBL214523
GtoPdb PubChem SID 135650121
PubChem CID 11994411
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