compound 9a [PMID: 22266036]   Click here for help

GtoPdb Ligand ID: 6356

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 0
Rotatable bonds 3
Topological polar surface area 75.08
Molecular weight 351.1
XLogP 3.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)n1ccc2c(c1=O)sc1c2c(ccn1)N(C)C
Isomeric SMILES COc1ccc(cc1)n1ccc2c(c1=O)sc1c2c(ccn1)N(C)C
InChI InChI=1S/C19H17N3O2S/c1-21(2)15-8-10-20-18-16(15)14-9-11-22(19(23)17(14)25-18)12-4-6-13(24-3)7-5-12/h4-11H,1-3H3
InChI Key KBKYZXCTHJUCOC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
13-(dimethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
Database Links Click here for help
ChEMBL Ligand CHEMBL1951658
GtoPdb PubChem SID 178102974
PubChem CID 16118119
Search Google for chemical match using the InChIKey KBKYZXCTHJUCOC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KBKYZXCTHJUCOC
UniChem Compound Search for chemical match using the InChIKey KBKYZXCTHJUCOC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KBKYZXCTHJUCOC-UHFFFAOYSA-N