ID: ALA1187515
Chembl Id: CHEMBL1187515
PubChem CID: 44572084
Max Phase: Preclinical
Molecular Formula: C28H28F5N3O3
Molecular Weight: 549.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](C[C@H]1CO[C@H](/C=C/C=C/c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Standard InChI: InChI=1S/C28H28F5N3O3/c1-19(27(37,16-36-18-34-17-35-36)24-11-10-23(29)13-25(24)30)12-21-14-38-26(39-15-21)5-3-2-4-20-6-8-22(9-7-20)28(31,32)33/h2-11,13,17-19,21,26,37H,12,14-16H2,1H3/b4-2+,5-3+/t19-,21-,26-,27+/m0/s1
Standard InChI Key: AQJPMRIMZXXTFK-KGZGENNYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 549.54 | Molecular Weight (Monoisotopic): 549.2051 | AlogP: 5.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 2.00 | CX LogP: 5.86 | CX LogD: 5.86 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -0.36 |
| 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] |
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