ID: ALA5207699

Max Phase: Preclinical

Molecular Formula: C18H13Cl2NO6

Molecular Weight: 410.21

Representations

Canonical SMILES:  Cc1noc(-c2ccc(OCC(=O)O)cc2O)c1Oc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C18H13Cl2NO6/c1-9-17(26-15-5-2-10(19)6-13(15)20)18(27-21-9)12-4-3-11(7-14(12)22)25-8-16(23)24/h2-7,22H,8H2,1H3,(H,23,24)

Standard InChI Key:  GMIULVBLTXUGDE-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: 410.21

Molecular Weight (Monoisotopic): 409.0120

AlogP: 4.92

#Rotatable Bonds: 6

Polar Surface Area: 102.02

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.30

CX Basic pKa: 0.09

CX LogP: 3.76

CX LogD: 0.25

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.73

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