ID: ALA3415946

Max Phase: Preclinical

Molecular Formula: C15H20BrNS

Molecular Weight: 326.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1ccc(CNC23CC4CC(CC(C4)C2)C3)s1

Standard InChI:  InChI=1S/C15H20BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12,17H,3-9H2

Standard InChI Key:  IEDXEJPASCHMKZ-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: 326.30

Molecular Weight (Monoisotopic): 325.0500

AlogP: 4.57

#Rotatable Bonds: 3

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.68

CX LogP: 4.47

CX LogD: 2.23

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.34

References

1. Rey-Carrizo M, Gazzarrini S, Llabrés S, Frigolé-Vivas M, Juárez-Jiménez J, Font-Bardia M, Naesens L, Moroni A, Luque FJ, Vázquez S..  (2015)  New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode.,  96  [PMID:25899336] [10.1016/j.ejmech.2015.04.030]

2. Hu Y, Hau RK, Wang Y, Tuohy P, Zhang Y, Xu S, Ma C, Wang J..  (2018)  Structure-Property Relationship Studies of Influenza A Virus AM2-S31N Proton Channel Blockers.,  9  (11): [PMID:30429954] [10.1021/acsmedchemlett.8b00336]

Source

Source(1):

• Scientific Literature