SCH 40338   Click here for help

GtoPdb Ligand ID: 1854

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 2
Topological polar surface area 36.44
Molecular weight 355.15
XLogP 2.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1)CCc1c(C2N2CCN(CC2)C(=O)C)nccc1
Isomeric SMILES Clc1ccc2c(c1)CCc1c(C2N2CCN(CC2)C(=O)C)nccc1
InChI InChI=1S/C20H22ClN3O/c1-14(25)23-9-11-24(12-10-23)20-18-7-6-17(21)13-16(18)5-4-15-3-2-8-22-19(15)20/h2-3,6-8,13,20H,4-5,9-12H2,1H3
InChI Key AIESXMXVDNOKQF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}piperazin-1-yl)ethan-1-one
Database Links Click here for help
BindingDB Ligand 50073173
ChEMBL Ligand CHEMBL326821
GtoPdb PubChem SID 135651027
PubChem CID 9950564
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