ID: ALA5190810

Max Phase: Preclinical

Molecular Formula: C18H15ClN2O5

Molecular Weight: 374.78

Representations

Canonical SMILES:  Cc1[nH]nc(-c2ccc(OCC(=O)O)cc2O)c1Oc1cccc(Cl)c1

Standard InChI:  InChI=1S/C18H15ClN2O5/c1-10-18(26-13-4-2-3-11(19)7-13)17(21-20-10)14-6-5-12(8-15(14)22)25-9-16(23)24/h2-8,22H,9H2,1H3,(H,20,21)(H,23,24)

Standard InChI Key:  SYPHMYLWORTECS-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: 374.78

Molecular Weight (Monoisotopic): 374.0669

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 104.67

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.05

CX Basic pKa: 1.84

CX LogP: 3.34

CX LogD: 0.10

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.00

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