ID: ALA32222

Max Phase: Preclinical

Molecular Formula: C22H36Br2N4

Molecular Weight: 354.54

Molecule Type: Small molecule

Representations

Synonyms (1): 1,12-Bis(4-Aminopyridinium)Dodecane Dibromide
Synonyms from Alternative Forms(1):

Canonical SMILES:  Br.Br.N=c1ccn(CCCCCCCCCCCCn2ccc(=N)cc2)cc1

Standard InChI:  InChI=1S/C22H34N4.2BrH/c23-21-11-17-25(18-12-21)15-9-7-5-3-1-2-4-6-8-10-16-26-19-13-22(24)14-20-26;;/h11-14,17-20,23-24H,1-10,15-16H2;2*1H

Standard InChI Key:  QXKBSWAARYHOJE-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: 354.54

Molecular Weight (Monoisotopic): 354.2783

AlogP: 4.85

#Rotatable Bonds: 13

Polar Surface Area: 57.56

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.43

CX LogP: 5.30

CX LogD: -1.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -0.22

References

1. Bailey DM, DeGrazia CG, Hoff SJ, Schulenberg PL, O'Connor JR, Paris DA, Slee AM..  (1984)  Bispyridinamines: a new class of topical antimicrobial agents as inhibitors of dental plaque.,  27  (11): [PMID:6492075] [10.1021/jm00377a014]

2. 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