ID: ALA3770733

Max Phase: Preclinical

Molecular Formula: C17H21N3S2

Molecular Weight: 331.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1csc(-c2nnc(CNC34CC5CC(CC(C5)C3)C4)s2)c1

Standard InChI:  InChI=1S/C17H21N3S2/c1-2-14(21-3-1)16-20-19-15(22-16)10-18-17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13,18H,4-10H2

Standard InChI Key:  SOQJJJGDYNTBMG-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: 331.51

Molecular Weight (Monoisotopic): 331.1177

AlogP: 4.33

#Rotatable Bonds: 4

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.39

CX LogP: 3.27

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.59

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