3-(benzyloxy)-4'-chloro-3',5'-dimethyl-[1,1'-biphenyl]-4-carboxylic acid

ID: ALA5275844

Chembl Id: CHEMBL5275844

Max Phase: Preclinical

Molecular Formula: C22H19ClO3

Molecular Weight: 366.84

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2ccc(C(=O)O)c(OCc3ccccc3)c2)cc(C)c1Cl

Standard InChI:  InChI=1S/C22H19ClO3/c1-14-10-18(11-15(2)21(14)23)17-8-9-19(22(24)25)20(12-17)26-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,25)

Standard InChI Key:  APBNMLAWWUGORC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275844

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.84

Molecular Weight (Monoisotopic): 366.1023

AlogP: 5.90

#Rotatable Bonds: 5

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.71

CX Basic pKa: ┄

CX LogP: 6.48

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.48

References

1. Algar S, Martín-Martínez M, González-Muñiz R..  (2021)  Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators.,  211  [PMID:33423841] [10.1016/j.ejmech.2020.113015]

Source

Source(1):

• Scientific Literature