compound 57 [PMID: 20121197]   Click here for help

GtoPdb Ligand ID: 6550

Compound class: Synthetic organic
Comment: Compound 57 [PMID: 20121197] [2] is a potent inhibitor of the serine protease activity of blood clotting factor IXa. Factor IXa inhibition is a novel mechanism with the potential to provide alternative effective anticoagulants for clinical use [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 137.7
Molecular weight 516.22
XLogP 5.59
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(CNCc1ccccc1NC(=O)OCC(c1ccccc1)Oc1cccc2c1cc(s2)C(=N)N)C
Isomeric SMILES CC(CNCc1ccccc1NC(=O)OCC(c1ccccc1)Oc1cccc2c1cc(s2)C(=N)N)C
InChI InChI=1S/C29H32N4O3S/c1-19(2)16-32-17-21-11-6-7-12-23(21)33-29(34)35-18-25(20-9-4-3-5-10-20)36-24-13-8-14-26-22(24)15-27(37-26)28(30)31/h3-15,19,25,32H,16-18H2,1-2H3,(H3,30,31)(H,33,34)
InChI Key QGLTXLFHFVMPJH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl N-(2-{[(2-methylpropyl)amino]methyl}phenyl)carbamate
Database Links Click here for help
ChEMBL Ligand CHEMBL597557
GtoPdb PubChem SID 178103164
PubChem CID 46233650
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