2'-(1H-1,3-Benzodiazol-2-yl)-5'-methoxy-4-{[(1R)-1-phenylbutyl]carbamoyl}[1,1'-biphenyl]-2-carboxylic Acid

ID: ALA4578949

PubChem CID: 154603387

Max Phase: Preclinical

Molecular Formula: C32H29N3O4

Molecular Weight: 519.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC[C@@H](NC(=O)c1ccc(-c2cc(OC)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1

Standard InChI:  InChI=1S/C32H29N3O4/c1-3-9-27(20-10-5-4-6-11-20)35-31(36)21-14-16-23(26(18-21)32(37)38)25-19-22(39-2)15-17-24(25)30-33-28-12-7-8-13-29(28)34-30/h4-8,10-19,27H,3,9H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t27-/m1/s1

Standard InChI Key:  VAFOVIXSICRGNP-HHHXNRCGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4578949

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 519.60

Molecular Weight (Monoisotopic): 519.2158

AlogP: 6.87

#Rotatable Bonds: 9

Polar Surface Area: 104.31

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.43

CX Basic pKa: 5.12

CX LogP: 5.21

CX LogD: 3.33

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.66

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

Source(1):

• Scientific Literature