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

ID: ALA5290794

Chembl Id: CHEMBL5290794

Max Phase: Preclinical

Molecular Formula: C30H26Cl2F3N3O4

Molecular Weight: 620.46

Names and Identifiers

Canonical SMILES:  Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C30H26Cl2F3N3O4/c1-17-24(16-42-29(2,3)28(41)36-15-18-4-6-20(7-5-18)27(39)40)37-38(25-13-12-22(31)14-23(25)32)26(17)19-8-10-21(11-9-19)30(33,34)35/h4-14H,15-16H2,1-3H3,(H,36,41)(H,39,40)

Standard InChI Key:  DCSCGGYEUWOGTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290794

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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: 620.46

Molecular Weight (Monoisotopic): 619.1252

AlogP: 7.48

#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: 7.46

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.13

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