compound 27 [PMID: 20346665]   Click here for help

GtoPdb Ligand ID: 6210

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 114.41
Molecular weight 323.08
XLogP 2.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)C
Isomeric SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)C
InChI InChI=1S/C16H13N5OS/c1-8-3-5-10(6-4-8)21-7-18-12-11-14(17)19-9(2)20-15(11)23-13(12)16(21)22/h3-7H,1-2H3,(H2,17,19,20)
InChI Key RIMQNIZNDUNPQK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
13-amino-11-methyl-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 CHEMBL1093901
GtoPdb PubChem SID 178102831
PubChem CID 46866192
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