compound 23e [PMID: 17929793]   Click here for help

GtoPdb Ligand ID: 6346

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 1
Rotatable bonds 1
Topological polar surface area 96.76
Molecular weight 370.03
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)n1cnc2c(c1=O)sc1c2c2NCCOc2cn1
Isomeric SMILES Clc1ccc(cc1)n1cnc2c(c1=O)sc1c2c2NCCOc2cn1
InChI InChI=1S/C17H11ClN4O2S/c18-9-1-3-10(4-2-9)22-8-21-14-12-13-11(24-6-5-19-13)7-20-16(12)25-15(14)17(22)23/h1-4,7-8,19H,5-6H2
InChI Key FODONWGPMXPGNC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetraazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),15-pentaen-13-one
Database Links Click here for help
ChEMBL Ligand CHEMBL236994
GtoPdb PubChem SID 178102964
PubChem CID 16659801
Search Google for chemical match using the InChIKey FODONWGPMXPGNC-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey FODONWGPMXPGNC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FODONWGPMXPGNC-UHFFFAOYSA-N