ID: ALA4212291

Max Phase: Preclinical

Molecular Formula: C19H15N3O2

Molecular Weight: 317.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1

Standard InChI:  InChI=1S/C19H15N3O2/c1-2-6-14(7-3-1)13-23-16-9-4-10-17-18(16)19(22-24-17)21-15-8-5-11-20-12-15/h1-12H,13H2,(H,21,22)

Standard InChI Key:  HGXVRIBRQSFMKB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 317.35

Molecular Weight (Monoisotopic): 317.1164

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 60.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.15

CX Basic pKa: 5.33

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.15

References

1. Mo M, Yang J, Jiang XC, Cao Y, Fei J, Chen Y, Qi X, Chu Y, Zhou L, Ye D..  (2018)  Discovery of 4-Benzyloxybenzo[ d]isoxazole-3-amine Derivatives as Highly Selective and Orally Efficacious Human Sphingomyelin Synthase 2 Inhibitors that Reduce Chronic Inflammation in db/ db Mice.,  61  (18): [PMID:30074791] [10.1021/acs.jmedchem.8b00727]

Source

Source(1):

• Scientific Literature