{4-[4-(2,4-Dichlorophenoxy)-1,5-dimethyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}acetic Acid

ID: ALA5171409

Chembl Id: CHEMBL5171409

PubChem CID: 168269187

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N2O5

Molecular Weight: 423.25

Names and Identifiers

Canonical SMILES:  Cc1c(Oc2ccc(Cl)cc2Cl)c(-c2ccc(OCC(=O)O)cc2O)nn1C

Standard InChI:  InChI=1S/C19H16Cl2N2O5/c1-10-19(28-16-6-3-11(20)7-14(16)21)18(22-23(10)2)13-5-4-12(8-15(13)24)27-9-17(25)26/h3-8,24H,9H2,1-2H3,(H,25,26)

Standard InChI Key:  JZOQMAMAUKCJAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171409

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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: 4.66

#Rotatable Bonds: 6

Polar Surface Area: 93.81

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.00

CX Basic pKa: 1.40

CX LogP: 4.21

CX LogD: 0.83

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -0.93

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