BMS-986224   Click here for help

GtoPdb Ligand ID: 11838

Synonyms: BMS986224
Compound class: Synthetic organic
Comment: BMS-986224 is an orally bioavailable small molecule apelin receptor agonist that was selected as a clinical lead with potential to treat heart failure [1-2]. Clinical development was discontinued at Phase 1.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 132.59
Molecular weight 498.13
XLogP 4.49
No. Lipinski's rules broken 0
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Canonical SMILES CCOCc1[nH]c(=O)c(c(c1c1c(OC)cccc1OC)O)c1nnc(o1)Cc1ccc(cn1)Cl
Isomeric SMILES CCOCc1c(c(c(c(=O)[nH]1)c1nnc(o1)Cc1ncc(cc1)Cl)O)c1c(cccc1OC)OC
InChI InChI=1S/C24H23ClN4O6/c1-4-34-12-15-19(20-16(32-2)6-5-7-17(20)33-3)22(30)21(23(31)27-15)24-29-28-18(35-24)10-14-9-8-13(25)11-26-14/h5-9,11H,4,10,12H2,1-3H3,(H2,27,30,31)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
apelin receptor Hs Agonist Agonist 10.5 pKd - 1
pKd 10.5 (Kd 3x10-11 M) [1]