compound 3 [PMID: 23849879]   Click here for help

GtoPdb Ligand ID: 8488

Compound class: Synthetic organic
Comment: Compound 3 is a nonpeptide, reversible inhibitor of human kallikrein proteins [1]. Small molecule inhibitors of human kallikreins 5, 7 and 14 are being developed with the aim of pharmacologically controlling unopposed proteolytic cascades in skin diseases such as Netherton syndrome [1].
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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 3
Topological polar surface area 86.69
Molecular weight 279.11
XLogP 2.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)c1cccnc1
Isomeric SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)c1cccnc1
InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
InChI Key BIEYFOHSWAIQDF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-methylphenyl)methanone
Database Links Click here for help
ChEMBL Ligand CHEMBL1413622
GtoPdb PubChem SID 252166696
PubChem CID 970375
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