| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201414
Max Phase: Preclinical
Molecular Formula: C31H30F5N9O3
Molecular Weight: 671.63
Associated Items:
Representations
Canonical SMILES: C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4ccc(OC(F)(F)F)cc4)c3=O)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Standard InChI: InChI=1S/C31H30F5N9O3/c1-21(30(47,17-43-19-37-18-39-43)26-8-4-23(32)14-27(26)33)41-10-12-42(13-11-41)28-9-5-24(15-38-28)44-20-40-45(29(44)46)16-22-2-6-25(7-3-22)48-31(34,35)36/h2-9,14-15,18-21,47H,10-13,16-17H2,1H3/t21-,30-/m1/s1
Standard InChI Key: VAJCWIXLUKIQHC-IIMAJNMQSA-N
Associated Targets(non-human)
Candida parapsilosis 8521 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 671.63 | Molecular Weight (Monoisotopic): 671.2392 | AlogP: 3.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 119.36 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 7.05 | CX LogP: 5.25 | CX LogD: 5.09 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.22 | Np Likeness Score: -1.57 |
References
| 1. Ghobadi E, Saednia S, Emami S.. (2022) Synthetic approaches and structural diversity of triazolylbutanols derived from voriconazole in the antifungal drug development., 231 [PMID:35134679] [10.1016/j.ejmech.2022.114161] |
Source
Source(1):