1,12-bis(4-pentylpyridinium)dodecane dichloride

ID: ALA412304

Chembl Id: CHEMBL412304

PubChem CID: 16739290

Max Phase: Preclinical

Molecular Formula: C32H54Cl2N2

Molecular Weight: 466.80

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1,12-Bis(4'-Pentylpyridinium)Dodecane Dichloride | 1,12-Bis(4-Pentylpyridinium)Dodecane Dichloride | CHEMBL412304|1,12-bis(4-pentylpyridinium)dodecane dichloride|1,12-Bis(4'-Pentylpyridinium)Dodecane Dichloride

Canonical SMILES:  CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)cc2)cc1.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C32H54N2.2ClH/c1-3-5-15-19-31-21-27-33(28-22-31)25-17-13-11-9-7-8-10-12-14-18-26-34-29-23-32(24-30-34)20-16-6-4-2;;/h21-24,27-30H,3-20,25-26H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  VYYLJIKXMXJHLY-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

Calculated Properties

Molecular Weight: 466.80

Molecular Weight (Monoisotopic): 466.4276

AlogP: 8.33

#Rotatable Bonds: 21

Polar Surface Area: 7.76

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: 0.06

References

1. Tong Z, Widmer F, Sorrell TC, Guse Z, Jolliffe KA, Halliday C, Lee OC, Kong F, Wright LC, Chen SC..  (2007)  In vitro activities of miltefosine and two novel antifungal biscationic salts against a panel of 77 dermatophytes.,  51  (6): [PMID:17371821] [10.1128/aac.01382-06]

2. 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]

3. 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