compound 11s [PMID: 19433355]   Click here for help

GtoPdb Ligand ID: 6215

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 4
Topological polar surface area 96.76
Molecular weight 362.08
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C#CCNc1ccnc2c1c1ncn(c(=O)c1s2)c1ccc(cc1)OC
Isomeric SMILES C#CCNc1ccnc2c1c1ncn(c(=O)c1s2)c1ccc(cc1)OC
InChI InChI=1S/C19H14N4O2S/c1-3-9-20-14-8-10-21-18-15(14)16-17(26-18)19(24)23(11-22-16)12-4-6-13(25-2)7-5-12/h1,4-8,10-11H,9H2,2H3,(H,20,21)
InChI Key WIAAIYJUCDAKFY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4-methoxyphenyl)-13-[(prop-2-yn-1-yl)amino]-8-thia-3,5,10-triazatricyclo[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 CHEMBL1783876
GtoPdb PubChem SID 178102836
PubChem CID 23634102
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