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

ID: ALA5174774

Chembl Id: CHEMBL5174774

PubChem CID: 168277714

Max Phase: Preclinical

Molecular Formula: C17H12Cl2N2O5

Molecular Weight: 395.20

Names and Identifiers

Canonical SMILES:  O=C(O)COc1ccc(-c2n[nH]cc2Oc2ccc(Cl)cc2Cl)c(O)c1

Standard InChI:  InChI=1S/C17H12Cl2N2O5/c18-9-1-4-14(12(19)5-9)26-15-7-20-21-17(15)11-3-2-10(6-13(11)22)25-8-16(23)24/h1-7,22H,8H2,(H,20,21)(H,23,24)

Standard InChI Key:  GNUIZPWGJHLPGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174774

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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: 395.20

Molecular Weight (Monoisotopic): 394.0123

AlogP: 4.34

#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: 3.01

CX Basic pKa: 1.37

CX LogP: 3.90

CX LogD: 0.50

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.94

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