| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA412304
Max Phase: Preclinical
Molecular Formula: C32H54Cl2N2
Molecular Weight: 466.80
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): 1,12-Bis(4'-Pentylpyridinium)Dodecane Dichloride | 1,12-Bis(4-Pentylpyridinium)Dodecane Dichloride
Synonyms from Alternative Forms(2):
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
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Trichophyton rubrum 3646 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton mentagrophytes 4846 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton tonsurans 138 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton violaceum 39 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Epidermophyton floccosum 561 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Microsporum canis 872 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nannizzia gypsea 2039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Paraphyton cookei 39 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Microsporum 209 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida 1648 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDCK 10148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida parapsilosis 8521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nakaseomyces glabratus 9108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus fumigatus 16427 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus flavus 8875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus terreus 892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lomentospora prolificans 67 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Scedosporium apiospermum 112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rhizopus arrhizus 810 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Exophiala spinifera 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Curvularia australiensis 142 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cryptococcus neoformans 21258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pichia kudriavzevii 7448 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phospholipase A2 group 1B 227 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Meyerozyma guilliermondii 575 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida tropicalis 8381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cryptococcus bacillisporus 1003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida dubliniensis 570 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Clavispora lusitaniae 671 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cunninghamella bertholletiae 204 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusarium solani 1274 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lichtheimia corymbifera 940 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
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: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | 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):