ID: ALA3769745

Max Phase: Preclinical

Molecular Formula: C18H28N2S

Molecular Weight: 304.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ncc(CNC23CC4CC(CC(C4)C2)C3)s1

Standard InChI:  InChI=1S/C18H28N2S/c1-17(2,3)16-19-10-15(21-16)11-20-18-7-12-4-13(8-18)6-14(5-12)9-18/h10,12-14,20H,4-9,11H2,1-3H3

Standard InChI Key:  ASCGJRSSXUKGQZ-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: 304.50

Molecular Weight (Monoisotopic): 304.1973

AlogP: 4.50

#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: 9.42

CX LogP: 4.34

CX LogD: 2.34

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.16

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