1-(4-methoxy-3-(3-methylphenethoxy)benzamido)-3-methylcyclopentane-1-carboxylic acid

ID: ALA5280108

Chembl Id: CHEMBL5280108

Max Phase: Preclinical

Molecular Formula: C24H29NO5

Molecular Weight: 411.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H29NO5/c1-16-5-4-6-18(13-16)10-12-30-21-14-19(7-8-20(21)29-3)22(26)25-24(23(27)28)11-9-17(2)15-24/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,25,26)(H,27,28)

Standard InChI Key:  UQPWJEOVQHMWKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280108

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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: 411.50

Molecular Weight (Monoisotopic): 411.2046

AlogP: 4.00

#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: 3.22

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 1.16

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.41

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