| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4291360
Max Phase: Preclinical
Molecular Formula: C22H20F4N6O2
Molecular Weight: 476.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C(Cn2cncn2)OCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1
Standard InChI: InChI=1S/C22H20F4N6O2/c23-15-1-3-17(19(25)7-15)21(9-31-13-27-11-29-31)33-5-6-34-22(10-32-14-28-12-30-32)18-4-2-16(24)8-20(18)26/h1-4,7-8,11-14,21-22H,5-6,9-10H2
Standard InChI Key: RKVHCOFUDUFEJW-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus flavus 8875 Activities
Cyberlindnera jadinii 900 Activities
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Saccharomyces cerevisiae 19171 Activities
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Candida albicans 78123 Activities
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Kregervanrija fluxuum 32 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: 476.43 | Molecular Weight (Monoisotopic): 476.1584 | AlogP: 3.64 | #Rotatable Bonds: 11 |
| Polar Surface Area: 79.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.31 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: -0.94 |
References
| 1. Zhang Y, Damu GLV, Cui SF, Mi JL, Tangadanchu VKR, Zhou CH.. (2017) Discovery of potential antifungal triazoles: design, synthesis, biological evaluation, and preliminary antifungal mechanism exploration., 8 (8): [PMID:30108874] [10.1039/C7MD00112F] |
Source
Source(1):