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ID: ALA4280708
Max Phase: Preclinical
Molecular Formula: C22H33F2N3O
Molecular Weight: 393.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCOC(Cn1cncn1)c1ccc(F)cc1F
Standard InChI: InChI=1S/C22H33F2N3O/c1-2-3-4-5-6-7-8-9-10-11-14-28-22(16-27-18-25-17-26-27)20-13-12-19(23)15-21(20)24/h12-13,15,17-18,22H,2-11,14,16H2,1H3
Standard InChI Key: KIRJVJLTJCFELC-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: 393.52 | Molecular Weight (Monoisotopic): 393.2592 | AlogP: 6.24 | #Rotatable Bonds: 15 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.01 | CX LogP: 6.62 | CX LogD: 6.62 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -1.01 |
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):