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ID: ALA4281801
Max Phase: Preclinical
Molecular Formula: C17H14F3N3O
Molecular Weight: 333.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C(Cn2cncn2)OCc2ccccc2F)c(F)c1
Standard InChI: InChI=1S/C17H14F3N3O/c18-13-5-6-14(16(20)7-13)17(8-23-11-21-10-22-23)24-9-12-3-1-2-4-15(12)19/h1-7,10-11,17H,8-9H2
Standard InChI Key: NPTLXSNVYFMDFH-UHFFFAOYSA-N
Associated Targets(non-human)
Cyberlindnera jadinii 900 Activities
Aspergillus flavus 8875 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: 333.31 | Molecular Weight (Monoisotopic): 333.1089 | AlogP: 3.65 | #Rotatable Bonds: 6 |
| 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: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.67 |
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):