| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4282255
Max Phase: Preclinical
Molecular Formula: C24H20ClF2N5O5
Molecular Weight: 496.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(COC(Cn2c[n+](Cc3ccc([N+](=O)[O-])cc3)cn2)c2ccc(F)cc2F)cc1.[Cl-]
Standard InChI: InChI=1S/C24H20F2N5O5.ClH/c25-19-5-10-22(23(26)11-19)24(36-14-18-3-8-21(9-4-18)31(34)35)13-29-16-28(15-27-29)12-17-1-6-20(7-2-17)30(32)33;/h1-11,15-16,24H,12-14H2;1H/q+1;/p-1
Standard InChI Key: KEZMEIYUWMZTOU-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 |
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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: 496.45 | Molecular Weight (Monoisotopic): 496.1427 | AlogP: 4.27 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.18 | Np Likeness Score: -0.95 |
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):