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ID: ALA4280232
Max Phase: Preclinical
Molecular Formula: C22H19F2N3O4
Molecular Weight: 427.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2cc(OCCOC(Cn3cncn3)c3ccc(F)cc3F)ccc12
Standard InChI: InChI=1S/C22H19F2N3O4/c1-14-8-22(28)31-20-10-16(3-5-17(14)20)29-6-7-30-21(11-27-13-25-12-26-27)18-4-2-15(23)9-19(18)24/h2-5,8-10,12-13,21H,6-7,11H2,1H3
Standard InChI Key: QHLGTQSOGJOHSC-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: 427.41 | Molecular Weight (Monoisotopic): 427.1344 | AlogP: 3.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.01 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: -1.25 |
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):