compound 12e [PMID: 22266036]   Click here for help

GtoPdb Ligand ID: 6357

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 83.87
Molecular weight 363.1
XLogP 3.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc(cc1)n1ccc2c(c1=O)sc1c2c(ccn1)NC1CC1
Isomeric SMILES COc1ccc(cc1)n1ccc2c(c1=O)sc1c2c(ccn1)NC1CC1
InChI InChI=1S/C20H17N3O2S/c1-25-14-6-4-13(5-7-14)23-11-9-15-17-16(22-12-2-3-12)8-10-21-19(17)26-18(15)20(23)24/h4-12H,2-3H2,1H3,(H,21,22)
InChI Key ZUUBRGCTXRXCLV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
13-(cyclopropylamino)-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 CHEMBL1951683
GtoPdb PubChem SID 178102975
PubChem CID 16118537
Search Google for chemical match using the InChIKey ZUUBRGCTXRXCLV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZUUBRGCTXRXCLV
UniChem Compound Search for chemical match using the InChIKey ZUUBRGCTXRXCLV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZUUBRGCTXRXCLV-UHFFFAOYSA-N