ID: ALA3770117

Max Phase: Preclinical

Molecular Formula: C18H22N2S2

Molecular Weight: 330.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1csc(-c2ncc(CNC34CC5CC(CC(C5)C3)C4)s2)c1

Standard InChI:  InChI=1S/C18H22N2S2/c1-2-16(21-3-1)17-19-10-15(22-17)11-20-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,10,12-14,20H,4-9,11H2

Standard InChI Key:  YHJIAEQLSWULGS-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: 330.52

Molecular Weight (Monoisotopic): 330.1224

AlogP: 4.93

#Rotatable Bonds: 4

Polar Surface Area: 24.92

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.53

CX LogP: 4.22

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.69

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