UDM-001651   Click here for help

GtoPdb Ligand ID: 10442

Synonyms: compound 54 [PMID: 31246024]
Compound class: Synthetic organic
Comment: UDM-001651 is a potent, selective, and orally bioavailable antagonist of protease-activated receptor 4 (PAR4) [2]. It was used to validate PAR4 antagonism as a potential antithrombotic mechanism, and is a suitable tool to further this proposed utility. Based on the chemical structure ChEMBL has activity data for this compound that has been extracted from patent WO2013163279A1 from Bristol-Myers Squibb and the Université de Montréal [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 108.49
Molecular weight 513.14
XLogP 5.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(OCc2cccc(c2)OCc2ccccc2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
Isomeric SMILES COc1cc(OCc2cccc(c2)OCc2ccccc2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
InChI InChI=1S/C28H23N3O5S/c1-32-21-12-24(35-17-19-9-6-10-20(11-19)34-16-18-7-4-3-5-8-18)22-14-26(36-25(22)13-21)23-15-31-27(29-23)37-28(30-31)33-2/h3-15H,16-17H2,1-2H3
InChI Key LFOIDLOIBZFWDO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 54 [PMID: 31246024]
Database Links Click here for help
ChEMBL Ligand CHEMBL3728620
GtoPdb PubChem SID 385612202
PubChem CID 71770951
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