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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand BMS-986224
Other databases
BindingDB Ligand 406533
GtoPdb PubChem SID 461663394
PubChem CID 137106310
Search Google for chemical match using the InChIKey AGZKELPIAJYRDT-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey AGZKELPIAJYRDT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AGZKELPIAJYRDT-UHFFFAOYSA-N