2-[4-(2,4-Dichlorophenoxy)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

ID: ALA5169373

Chembl Id: CHEMBL5169373

PubChem CID: 168269662

Max Phase: Preclinical

Molecular Formula: C17H14Cl2N2O3

Molecular Weight: 365.22

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2n[nH]c(C)c2Oc2ccc(Cl)cc2Cl)c(O)c1

Standard InChI:  InChI=1S/C17H14Cl2N2O3/c1-9-17(24-15-6-3-10(18)7-13(15)19)16(21-20-9)12-5-4-11(23-2)8-14(12)22/h3-8,22H,1-2H3,(H,20,21)

Standard InChI Key:  ZBEFFSDMLDFUOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169373

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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: 365.22

Molecular Weight (Monoisotopic): 364.0381

AlogP: 5.20

#Rotatable Bonds: 4

Polar Surface Area: 67.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.26

CX Basic pKa: 1.88

CX LogP: 4.76

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -0.84

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