ID: ALA5205314

Max Phase: Preclinical

Molecular Formula: C16H12Cl2N2O3

Molecular Weight: 351.19

Representations

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

Standard InChI:  InChI=1S/C16H12Cl2N2O3/c1-8-16(23-14-5-2-9(17)6-12(14)18)15(20-19-8)11-4-3-10(21)7-13(11)22/h2-7,21-22H,1H3,(H,19,20)

Standard InChI Key:  KIQTVFKIDVHHGH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 351.19

Molecular Weight (Monoisotopic): 350.0225

AlogP: 4.90

#Rotatable Bonds: 3

Polar Surface Area: 78.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.23

CX Basic pKa: 1.89

CX LogP: 4.61

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.65

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