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

ID: ALA5208761

Chembl Id: CHEMBL5208761

PubChem CID: 168294997

Max Phase: Preclinical

Molecular Formula: C18H14Cl2N2O5

Molecular Weight: 409.23

Names and Identifiers

Canonical SMILES:  Cc1[nH]nc(-c2ccc(OCC(=O)O)cc2O)c1Oc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C18H14Cl2N2O5/c1-9-18(27-11-3-5-13(19)14(20)6-11)17(22-21-9)12-4-2-10(7-15(12)23)26-8-16(24)25/h2-7,23H,8H2,1H3,(H,21,22)(H,24,25)

Standard InChI Key:  KUXLMBZGNQUFKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208761

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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: 409.23

Molecular Weight (Monoisotopic): 408.0280

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 104.67

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.05

CX Basic pKa: 1.84

CX LogP: 3.94

CX LogD: 0.71

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.91

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