1-(3-(3-chlorophenethoxy)-4-methoxybenzamido)cycloheptane-1-carboxylic acid

ID: ALA5283539

Chembl Id: CHEMBL5283539

Max Phase: Preclinical

Molecular Formula: C24H28ClNO5

Molecular Weight: 445.94

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NC2(C(=O)O)CCCCCC2)cc1OCCc1cccc(Cl)c1

Standard InChI:  InChI=1S/C24H28ClNO5/c1-30-20-10-9-18(16-21(20)31-14-11-17-7-6-8-19(25)15-17)22(27)26-24(23(28)29)12-4-2-3-5-13-24/h6-10,15-16H,2-5,11-14H2,1H3,(H,26,27)(H,28,29)

Standard InChI Key:  RQCXVXBEIILIGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283539

   ---

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: 445.94

Molecular Weight (Monoisotopic): 445.1656

AlogP: 4.88

#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: 3.29

CX Basic pKa: ┄

CX LogP: 5.30

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.75

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