ID: ALA389170

Max Phase: Preclinical

Molecular Formula: C26H44Br2N4

Molecular Weight: 412.67

Molecule Type: Small molecule

Representations

Synonyms (1): 1,16-Bis(4-Aminopyridinium)Hexadecane Dibromide
Synonyms from Alternative Forms(1):

Canonical SMILES:  Nc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(N)cc2)cc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C26H42N4.2BrH/c27-25-15-21-29(22-16-25)19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-30-23-17-26(28)18-24-30;;/h15-18,21-24,27-28H,1-14,19-20H2;2*1H

Standard InChI Key:  YXFLHRPLQAUYBN-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: 412.67

Molecular Weight (Monoisotopic): 412.3555

AlogP: 5.59

#Rotatable Bonds: 17

Polar Surface Area: 59.80

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.38

CX LogP: -2.29

CX LogD: -2.29

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.26

Np Likeness Score: 0.05

References

1. Ng CK, Singhal V, Widmer F, Wright LC, Sorrell TC, Jolliffe KA..  (2007)  Synthesis, antifungal and haemolytic activity of a series of bis(pyridinium)alkanes.,  15  (10): [PMID:17383187] [10.1016/j.bmc.2007.03.018]

Source

Source(1):

• Scientific Literature