2-[4-(2,4-Difluorophenoxy)-5-methyl-1H-pyrazol-3-yl-5-(1H-tetrazol-5-yl)methoxy]Phenol

ID: ALA5191342

Chembl Id: CHEMBL5191342

PubChem CID: 168289827

Max Phase: Preclinical

Molecular Formula: C18H14F2N6O3

Molecular Weight: 400.35

Names and Identifiers

Canonical SMILES:  Cc1[nH]nc(-c2ccc(OCc3nnn[nH]3)cc2O)c1Oc1ccc(F)cc1F

Standard InChI:  InChI=1S/C18H14F2N6O3/c1-9-18(29-15-5-2-10(19)6-13(15)20)17(24-21-9)12-4-3-11(7-14(12)27)28-8-16-22-25-26-23-16/h2-7,27H,8H2,1H3,(H,21,24)(H,22,23,25,26)

Standard InChI Key:  GYPNPAAEUMNCFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191342

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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: 400.35

Molecular Weight (Monoisotopic): 400.1095

AlogP: 3.25

#Rotatable Bonds: 6

Polar Surface Area: 121.83

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.84

CX Basic pKa: 1.88

CX LogP: 2.80

CX LogD: 1.22

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.54

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