| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284744
Max Phase: Preclinical
Molecular Formula: C26H28F4N6O2
Molecular Weight: 532.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C(Cn2cncn2)OCCCCCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1
Standard InChI: InChI=1S/C26H28F4N6O2/c27-19-5-7-21(23(29)11-19)25(13-35-17-31-15-33-35)37-9-3-1-2-4-10-38-26(14-36-18-32-16-34-36)22-8-6-20(28)12-24(22)30/h5-8,11-12,15-18,25-26H,1-4,9-10,13-14H2
Standard InChI Key: HPYRHKYHJZPMAX-UHFFFAOYSA-N
Associated Targets(non-human)
Cyberlindnera jadinii 900 Activities
Aspergillus flavus 8875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Saccharomyces cerevisiae 19171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kregervanrija fluxuum 32 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 532.54 | Molecular Weight (Monoisotopic): 532.2210 | AlogP: 5.20 | #Rotatable Bonds: 15 |
| Polar Surface Area: 79.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.31 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: -0.78 |
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):