4-((2-((1-(2-chlorophenyl)-4-methyl-5-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methoxy)-2-methylpropanamido)methyl)benzoic acid

ID: ALA5281045

Chembl Id: CHEMBL5281045

Max Phase: Preclinical

Molecular Formula: C30H27ClF3N3O4

Molecular Weight: 586.01

Names and Identifiers

Canonical SMILES:  Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C30H27ClF3N3O4/c1-18-24(17-41-29(2,3)28(40)35-16-19-8-10-21(11-9-19)27(38)39)36-37(25-7-5-4-6-23(25)31)26(18)20-12-14-22(15-13-20)30(32,33)34/h4-15H,16-17H2,1-3H3,(H,35,40)(H,38,39)

Standard InChI Key:  ZKTHTEMISGYELR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281045

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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: 586.01

Molecular Weight (Monoisotopic): 585.1642

AlogP: 6.83

#Rotatable Bonds: 9

Polar Surface Area: 93.45

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 0.76

CX LogP: 6.86

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.07

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