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

ID: ALA5178160

Chembl Id: CHEMBL5178160

PubChem CID: 168272656

Max Phase: Preclinical

Molecular Formula: C21H20Cl2N2O5

Molecular Weight: 451.31

Names and Identifiers

Canonical SMILES:  Cc1[nH]nc(-c2ccc(OCCCCC(=O)O)cc2O)c1Oc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C21H20Cl2N2O5/c1-12-21(30-18-8-5-13(22)10-16(18)23)20(25-24-12)15-7-6-14(11-17(15)26)29-9-3-2-4-19(27)28/h5-8,10-11,26H,2-4,9H2,1H3,(H,24,25)(H,27,28)

Standard InChI Key:  YLJYYSFYBHUSAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178160

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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: 451.31

Molecular Weight (Monoisotopic): 450.0749

AlogP: 5.82

#Rotatable Bonds: 9

Polar Surface Area: 104.67

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.94

CX Basic pKa: 1.88

CX LogP: 5.21

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.67

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