ID: ALA5197870

Max Phase: Preclinical

Molecular Formula: C20H18Cl2N2O5

Molecular Weight: 437.28

Representations

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

Standard InChI:  InChI=1S/C20H18Cl2N2O5/c1-11-20(29-17-7-4-12(21)9-15(17)22)19(24-23-11)14-6-5-13(10-16(14)25)28-8-2-3-18(26)27/h4-7,9-10,25H,2-3,8H2,1H3,(H,23,24)(H,26,27)

Standard InChI Key:  PRNBQQXTRZIVQI-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: 437.28

Molecular Weight (Monoisotopic): 436.0593

AlogP: 5.43

#Rotatable Bonds: 8

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: 4.05

CX Basic pKa: 1.88

CX LogP: 4.76

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.77

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