4'-acetamido-3-(naphthalen-1-ylmethoxy)-[1,1'-biphenyl]-4-carboxylic acid

ID: ALA5285501

Chembl Id: CHEMBL5285501

Max Phase: Preclinical

Molecular Formula: C26H21NO4

Molecular Weight: 411.46

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(-c2ccc(C(=O)O)c(OCc3cccc4ccccc34)c2)cc1

Standard InChI:  InChI=1S/C26H21NO4/c1-17(28)27-22-12-9-18(10-13-22)20-11-14-24(26(29)30)25(15-20)31-16-21-7-4-6-19-5-2-3-8-23(19)21/h2-15H,16H2,1H3,(H,27,28)(H,29,30)

Standard InChI Key:  WXUIWXMHRWMXLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285501

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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: 411.46

Molecular Weight (Monoisotopic): 411.1471

AlogP: 5.74

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.72

CX Basic pKa:

CX LogP: 5.07

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.74

References

1. Gendaszewska-Darmach E, Garstka MA, Błażewska KM..  (2021)  Targeting Small GTPases and Their Prenylation in Diabetes Mellitus.,  64  (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410]

Source

Source(1):

• Scientific Literature