SB-282241   Click here for help

GtoPdb Ligand ID: 782

Synonyms: TCMDC-139245
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 3
Rotatable bonds 10
Topological polar surface area 68.36
Molecular weight 499.18
XLogP 5.82
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C=Cc1ccc(c(c1)Cl)Cl)NCCCCCN1CCC(CC1)c1c[nH]c2c1cc(O)cc2
Isomeric SMILES O=C(/C=C/c1ccc(c(c1)Cl)Cl)NCCCCCN1CCC(CC1)c1c[nH]c2c1cc(O)cc2
InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
InChI Key QBRLVMQBZIFWTB-WEVVVXLNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
Synonyms Click here for help
TCMDC-139245
Database Links Click here for help
BindingDB Ligand 50091438
ChEMBL Ligand CHEMBL432713
GtoPdb PubChem SID 135651004
PubChem CID 10436045
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