ID: ALA4202436

Max Phase: Preclinical

Molecular Formula: C21H19N3O2

Molecular Weight: 345.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12

Standard InChI:  InChI=1S/C21H19N3O2/c1-14-6-3-7-15(2)17(14)13-25-18-9-4-10-19-20(18)21(24-26-19)23-16-8-5-11-22-12-16/h3-12H,13H2,1-2H3,(H,23,24)

Standard InChI Key:  HVKSHQKIMORUMD-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: 345.40

Molecular Weight (Monoisotopic): 345.1477

AlogP: 5.16

#Rotatable Bonds: 5

Polar Surface Area: 60.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.15

CX Basic pKa: 5.33

CX LogP: 4.77

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.10

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