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

GtoPdb Ligand ID: 6345

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 2
Topological polar surface area 105.99
Molecular weight 366.08
XLogP 2.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)n1cnc2c(c1=O)sc1c2c2NCCOc2cn1
Isomeric SMILES COc1ccc(cc1)n1cnc2c(c1=O)sc1c2c2NCCOc2cn1
InChI InChI=1S/C18H14N4O3S/c1-24-11-4-2-10(3-5-11)22-9-21-15-13-14-12(25-7-6-19-14)8-20-17(13)26-16(15)18(22)23/h2-5,8-9,19H,6-7H2,1H3
InChI Key KUCDOJMOTMEEOF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
14-(4-methoxyphenyl)-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 CHEMBL393922
GtoPdb PubChem SID 178102963
PubChem CID 16659967
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