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ID: ALA4289456
Max Phase: Preclinical
Molecular Formula: C14H17F2N3O
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(Cn1cncn1)c1ccc(F)cc1F
Standard InChI: InChI=1S/C14H17F2N3O/c1-2-3-6-20-14(8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,14H,2-3,6,8H2,1H3
Standard InChI Key: OVERRLZJNXWZLR-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: 281.31 | Molecular Weight (Monoisotopic): 281.1340 | AlogP: 3.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.01 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.54 |
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):