3-{4-[4-(2,4-dichlorophenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}propanoic acid

ID: ALA5180496

Chembl Id: CHEMBL5180496

PubChem CID: 168271407

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N2O5

Molecular Weight: 423.25

Names and Identifiers

Canonical SMILES:  Cc1[nH]nc(-c2ccc(OCCC(=O)O)cc2O)c1Oc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C19H16Cl2N2O5/c1-10-19(28-16-5-2-11(20)8-14(16)21)18(23-22-10)13-4-3-12(9-15(13)24)27-7-6-17(25)26/h2-5,8-9,24H,6-7H2,1H3,(H,22,23)(H,25,26)

Standard InChI Key:  ICJKRMSSHZMBFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180496

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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: 423.25

Molecular Weight (Monoisotopic): 422.0436

AlogP: 5.04

#Rotatable Bonds: 7

Polar Surface Area: 104.67

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.65

CX Basic pKa: 1.87

CX LogP: 4.35

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.85

References

1. Khiar-Fernández N, Zian D, Vázquez-Villa H, Martínez RF, Escobar-Peña A, Foronda-Sainz R, Ray M, Puigdomenech-Poch M, Cincilla G, Sánchez-Martínez M, Kihara Y, Chun J, López-Vales R, López-Rodríguez ML, Ortega-Gutiérrez S..  (2022)  Novel Antagonist of the Type 2 Lysophosphatidic Acid Receptor (LPA₂), UCM-14216, Ameliorates Spinal Cord Injury in Mice.,  65  (16.0): [PMID:35948083] [10.1021/acs.jmedchem.2c00046]

Source

Source(1):

• Scientific Literature