5'-Chloro-2'-(5-phenyl-1H-imidazol-2-yl)-4-{[(1R)-1-phenylbutyl]carbamoyl}[1,1'-biphenyl]-2-carboxylic Acid

ID: ALA4569052

PubChem CID: 137502168

Max Phase: Preclinical

Molecular Formula: C33H28ClN3O3

Molecular Weight: 550.06

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2ncc(-c3ccccc3)[nH]2)c(C(=O)O)c1)c1ccccc1

Standard InChI:  InChI=1S/C33H28ClN3O3/c1-2-9-29(21-10-5-3-6-11-21)37-32(38)23-14-16-25(28(18-23)33(39)40)27-19-24(34)15-17-26(27)31-35-20-30(36-31)22-12-7-4-8-13-22/h3-8,10-20,29H,2,9H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t29-/m1/s1

Standard InChI Key:  XCPVMJBGFUIKDC-GDLZYMKVSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4569052

    ---

Associated Targets(Human)

APLNR Tchem Apelin receptor (3301 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 550.06Molecular Weight (Monoisotopic): 549.1819AlogP: 8.03#Rotatable Bonds: 9
Polar Surface Area: 95.08Molecular Species: ACIDHBA: 3HBD: 3
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.44CX Basic pKa: 5.81CX LogP: 6.22CX LogD: 4.75
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.17Np Likeness Score: -0.71

References

1. Su S, Clarke A, Han Y, Chao HJ, Bostwick J, Schumacher W, Wang T, Yan M, Hsu MY, Simmons E, Luk C, Xu C, Dabros M, Galella M, Onorato J, Gordon D, Wexler R, Gargalovic PS, Lawrence RM..  (2019)  Biphenyl Acid Derivatives as APJ Receptor Agonists.,  62  (22): [PMID:31724863] [10.1021/acs.jmedchem.9b01513]

Source