| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4280679
Max Phase: Preclinical
Molecular Formula: C10H9F2N3O
Molecular Weight: 225.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(Cn1cncn1)c1ccc(F)cc1F
Standard InChI: InChI=1S/C10H9F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2
Standard InChI Key: NQNSXRYFTHGTTO-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: 225.20 | Molecular Weight (Monoisotopic): 225.0714 | AlogP: 1.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 2.01 | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.86 | Np Likeness Score: -2.02 |
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):