compound 24 [PMID: 20346665]   Click here for help

GtoPdb Ligand ID: 6209

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 140.43
Molecular weight 324.08
XLogP 2.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)N
Isomeric SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)N
InChI InChI=1S/C15H12N6OS/c1-7-2-4-8(5-3-7)21-6-18-10-9-12(16)19-15(17)20-13(9)23-11(10)14(21)22/h2-6H,1H3,(H4,16,17,19,20)
InChI Key NGINYBBVZOLUBV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetraazatricyclo[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 CHEMBL1093560
GtoPdb PubChem SID 178102830
PubChem CID 46866191
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