ID: ALA3770022

Max Phase: Preclinical

Molecular Formula: C15H22N2S

Molecular Weight: 262.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(CNC23CC4CC(CC(C4)C2)C3)cs1

Standard InChI:  InChI=1S/C15H22N2S/c1-10-17-14(9-18-10)8-16-15-5-11-2-12(6-15)4-13(3-11)7-15/h9,11-13,16H,2-8H2,1H3

Standard InChI Key:  ASOZFXBTJWKWLD-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: 262.42

Molecular Weight (Monoisotopic): 262.1504

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 24.92

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.53

CX LogP: 2.49

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -1.24

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