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ID: ALA4285240
Max Phase: Preclinical
Molecular Formula: C17H13F4N3O
Molecular Weight: 351.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(COC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1
Standard InChI: InChI=1S/C17H13F4N3O/c18-12-2-1-11(15(20)5-12)8-25-17(7-24-10-22-9-23-24)14-4-3-13(19)6-16(14)21/h1-6,9-10,17H,7-8H2
Standard InChI Key: CTQFQICKAGORIA-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: 351.30 | Molecular Weight (Monoisotopic): 351.0995 | AlogP: 3.79 | #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: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.41 |
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):