| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189223
Max Phase: Preclinical
Molecular Formula: C33H28F11N9O2
Molecular Weight: 791.63
Associated Items:
Representations
Canonical SMILES: C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4C(F)(F)F)c3=O)nc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Standard InChI: InChI=1S/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)23-3-5-27(46-13-23)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/t19-,30-/m1/s1
Standard InChI Key: GHFIRGQXHBHXAT-HZAQMHFWSA-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: 791.63 | Molecular Weight (Monoisotopic): 791.2190 | AlogP: 5.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.13 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 7.13 | CX LogP: 6.45 | CX LogD: 6.26 |
| Aromatic Rings: 5 | Heavy Atoms: 55 | QED Weighted: 0.20 | Np Likeness Score: -1.32 |
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):