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ID: ALA593413
Max Phase: Preclinical
Molecular Formula: C34H58Cl2N2
Molecular Weight: 494.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)c(C)c2)cc1C.[Cl-].[Cl-]
Standard InChI: InChI=1S/C34H58N2.2ClH/c1-5-7-17-21-33-23-27-35(29-31(33)3)25-19-15-13-11-9-10-12-14-16-20-26-36-28-24-34(32(4)30-36)22-18-8-6-2;;/h23-24,27-30H,5-22,25-26H2,1-4H3;2*1H/q+2;;/p-2
Standard InChI Key: PTVBVXUNIVYWSH-UHFFFAOYSA-L
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Cryptococcus neoformans 21258 Activities
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Candida albicans 78123 Activities
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MDCK 10148 Activities
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Phospholipase A2 group 1B 227 Activities
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Nakaseomyces glabratus 9108 Activities
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Aspergillus terreus 892 Activities
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Candida parapsilosis 8521 Activities
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Candida tropicalis 8381 Activities
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Cryptococcus bacillisporus 1003 Activities
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Exophiala spinifera 38 Activities
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Candida dubliniensis 570 Activities
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Meyerozyma guilliermondii 575 Activities
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Lomentospora prolificans 67 Activities
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Rhizopus arrhizus 810 Activities
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Clavispora lusitaniae 671 Activities
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Pichia kudriavzevii 7448 Activities
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Scedosporium apiospermum 112 Activities
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Aspergillus flavus 8875 Activities
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Fusarium solani 1274 Activities
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Aspergillus fumigatus 16427 Activities
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Lichtheimia corymbifera 940 Activities
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Cunninghamella bertholletiae 204 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 494.85 | Molecular Weight (Monoisotopic): 494.4589 | AlogP: 8.95 | #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: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.12 | Np Likeness Score: 0.14 |
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):