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
Specialist databases
GPCRdb Ligand SCH 40338
Other databases
BindingDB Ligand 50073173
ChEMBL Ligand CHEMBL326821
GtoPdb PubChem SID 135651027
PubChem CID 9950564
Search Google for chemical match using the InChIKey AIESXMXVDNOKQF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AIESXMXVDNOKQF
UniChem Compound Search for chemical match using the InChIKey AIESXMXVDNOKQF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AIESXMXVDNOKQF-UHFFFAOYSA-N