ID: ALA595340

Max Phase: Preclinical

Molecular Formula: C34H58Cl2N2

Molecular Weight: 494.85

Molecule Type: Small molecule

Representations

Synonyms (1): 1,12-Bis(4'-Terthexylpyridinium)Dodecane Dichloride
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)(C)CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCC(C)(C)C)cc2)cc1.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C34H58N2.2ClH/c1-33(2,3)23-17-31-19-27-35(28-20-31)25-15-13-11-9-7-8-10-12-14-16-26-36-29-21-32(22-30-36)18-24-34(4,5)6;;/h19-22,27-30H,7-18,23-26H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  HRCKFDZXNDOBPZ-UHFFFAOYSA-L

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: 494.85

Molecular Weight (Monoisotopic): 494.4589

AlogP: 8.82

#Rotatable Bonds: 17

Polar Surface Area: 7.76

Molecular Species: NEUTRAL

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -0.02

References

1. Obando D, Pantarat N, Handke R, Koda Y, Widmer F, Djordjevic JT, Ellis DH, Sorrell TC, Jolliffe KA..  (2009)  Synthesis, antifungal, haemolytic and cytotoxic activities of a series of bis(alkylpyridinium)alkanes.,  17  (17): [PMID:19665385] [10.1016/j.bmc.2009.07.037]

2. Chen SC, Biswas C, Bartley R, Widmer F, Pantarat N, Obando D, Djordjevic JT, Ellis DH, Jolliffe KA, Sorrell TC..  (2010)  In vitro antifungal activities of bis(alkylpyridinium)alkane compounds against pathogenic yeasts and molds.,  54  (8): [PMID:20530227] [10.1128/aac.00231-10]

Source

Source(1):

• Scientific Literature