| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4533837
Max Phase: Preclinical
Molecular Formula: C23H23Cl2F2N7O
Molecular Weight: 522.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(Cc1cn(Cc2ccc(Cl)cc2Cl)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
Standard InChI: InChI=1S/C23H23Cl2F2N7O/c1-2-32(10-19-11-33(31-30-19)9-16-3-4-17(24)7-21(16)25)12-23(35,13-34-15-28-14-29-34)20-6-5-18(26)8-22(20)27/h3-8,11,14-15,35H,2,9-10,12-13H2,1H3
Standard InChI Key: PJBZOZYIWSHWFB-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: 522.39 | Molecular Weight (Monoisotopic): 521.1309 | AlogP: 3.91 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 6.73 | CX LogP: 4.18 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -1.90 |
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):