1-(3-(5-chloro-2-fluorophenethoxy)-4-methoxybenzamido)cycloheptane-1-carboxylic acid

ID: ALA5288440

Chembl Id: CHEMBL5288440

Max Phase: Preclinical

Molecular Formula: C24H27ClFNO5

Molecular Weight: 463.93

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NC2(C(=O)O)CCCCCC2)cc1OCCc1cc(Cl)ccc1F

Standard InChI:  InChI=1S/C24H27ClFNO5/c1-31-20-9-6-17(22(28)27-24(23(29)30)11-4-2-3-5-12-24)15-21(20)32-13-10-16-14-18(25)7-8-19(16)26/h6-9,14-15H,2-5,10-13H2,1H3,(H,27,28)(H,29,30)

Standard InChI Key:  JAFHEMMGQAFASO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288440

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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: 463.93

Molecular Weight (Monoisotopic): 463.1562

AlogP: 5.02

#Rotatable Bonds: 8

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.29

CX Basic pKa: ┄

CX LogP: 5.44

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.04

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