ID: ALA4205965

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1

Standard InChI:  InChI=1S/C20H17N3O2/c1-14-5-2-6-15(11-14)13-24-17-8-3-9-18-19(17)20(23-25-18)22-16-7-4-10-21-12-16/h2-12H,13H2,1H3,(H,22,23)

Standard InChI Key:  LUZYYLKZWBFFLT-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: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 4.85

#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: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.29

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