3-(4-methoxy-3-(3-methylphenethoxy)benzamido)bicyclo[3.2.1]octane-3-carboxylic acid

ID: ALA5275262

Chembl Id: CHEMBL5275262

Max Phase: Preclinical

Molecular Formula: C26H31NO5

Molecular Weight: 437.54

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NC2(C(=O)O)CC3CCC(C3)C2)cc1OCCc1cccc(C)c1

Standard InChI:  InChI=1S/C26H31NO5/c1-17-4-3-5-18(12-17)10-11-32-23-14-21(8-9-22(23)31-2)24(28)27-26(25(29)30)15-19-6-7-20(13-19)16-26/h3-5,8-9,12,14,19-20H,6-7,10-11,13,15-16H2,1-2H3,(H,27,28)(H,29,30)

Standard InChI Key:  UYOIPPUGPWFDRH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275262

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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: 437.54

Molecular Weight (Monoisotopic): 437.2202

AlogP: 4.39

#Rotatable Bonds: 8

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.27

CX Basic pKa: ┄

CX LogP: 4.87

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.43

References

1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B..  (2021)  Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development.,  222  [PMID:34126459] [10.1016/j.ejmech.2021.113574]

Source

Source(1):

• Scientific Literature