| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592863
Max Phase: Preclinical
Molecular Formula: C20H18F2N6O
Molecular Weight: 396.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1
Standard InChI: InChI=1S/C20H18F2N6O/c1-14-3-2-4-15(7-14)19-9-27(26-25-19)10-20(29,11-28-13-23-12-24-28)17-6-5-16(21)8-18(17)22/h2-9,12-13,29H,10-11H2,1H3
Standard InChI Key: GCGUNSPVQBNHSB-UHFFFAOYSA-N
Associated Targets(non-human)
Trichophyton rubrum 3646 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 396.40 | Molecular Weight (Monoisotopic): 396.1510 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 2.00 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.45 |
References
| 1. Emami S, Ghobadi E, Saednia S, Hashemi SM.. (2019) Current advances of triazole alcohols derived from fluconazole: Design, in vitro and in silico studies., 170 [PMID:30897396] [10.1016/j.ejmech.2019.03.020] |
Source
Source(1):