| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4293479
Max Phase: Preclinical
Molecular Formula: C24H18Cl5F2N3O
Molecular Weight: 544.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C(Cn2c[n+](Cc3ccc(Cl)cc3Cl)cn2)OCc2ccc(Cl)cc2Cl)c(F)c1.[Cl-]
Standard InChI: InChI=1S/C24H18Cl4F2N3O.ClH/c25-17-3-1-15(21(27)7-17)10-32-13-31-33(14-32)11-24(20-6-5-19(29)9-23(20)30)34-12-16-2-4-18(26)8-22(16)28;/h1-9,13-14,24H,10-12H2;1H/q+1;/p-1
Standard InChI Key: OPQYMZGDQUWLAC-UHFFFAOYSA-M
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 |
|---|
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: 544.24 | Molecular Weight (Monoisotopic): 542.0167 | AlogP: 7.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 30.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -1.01 |
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):