ID: ALA3770389

Max Phase: Preclinical

Molecular Formula: C20H25N3O2

Molecular Weight: 339.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nnc(CNC34CC5CC(CC(C5)C3)C4)o2)cc1

Standard InChI:  InChI=1S/C20H25N3O2/c1-24-17-4-2-16(3-5-17)19-23-22-18(25-19)12-21-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,21H,6-12H2,1H3

Standard InChI Key:  SEPQJKVRBNSUAS-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: 339.44

Molecular Weight (Monoisotopic): 339.1947

AlogP: 3.80

#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:

CX Basic pKa: 8.25

CX LogP: 2.54

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.90

Np Likeness Score: -1.09

References

1. Li F, Ma C, DeGrado WF, Wang J..  (2016)  Discovery of Highly Potent Inhibitors Targeting the Predominant Drug-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel.,  59  (3): [PMID:26771709] [10.1021/acs.jmedchem.5b01910]

Source

Source(1):

• Scientific Literature