[3-Hydroxy-4-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenoxy]acetic Acid

ID: ALA5179472

Chembl Id: CHEMBL5179472

PubChem CID: 915005

Max Phase: Preclinical

Molecular Formula: C18H16N2O5

Molecular Weight: 340.34

Names and Identifiers

Canonical SMILES:  Cc1[nH]nc(-c2ccc(OCC(=O)O)cc2O)c1Oc1ccccc1

Standard InChI:  InChI=1S/C18H16N2O5/c1-11-18(25-12-5-3-2-4-6-12)17(20-19-11)14-8-7-13(9-15(14)21)24-10-16(22)23/h2-9,21H,10H2,1H3,(H,19,20)(H,22,23)

Standard InChI Key:  NVWDUBIFHQVTPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179472

   2-[3-hydroxy-4-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenoxy]acetic acid

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: 340.34

Molecular Weight (Monoisotopic): 340.1059

AlogP: 3.35

#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: 2.73

CX LogD: -0.50

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.68

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