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ID: ALA5182892
Max Phase: Preclinical
Molecular Formula: C26H31F2N9O2
Molecular Weight: 539.59
Associated Items:
Representations
Canonical SMILES: CC(C)n1ncn(-c2ccc(N3CCN([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cn2)c1=O
Standard InChI: InChI=1S/C26H31F2N9O2/c1-18(2)37-25(38)36(17-32-37)24-7-5-21(13-30-24)34-10-8-33(9-11-34)19(3)26(39,14-35-16-29-15-31-35)22-6-4-20(27)12-23(22)28/h4-7,12-13,15-19,39H,8-11,14H2,1-3H3/t19-,26-/m1/s1
Standard InChI Key: VZSPATWREBYGAU-NIYFSFCBSA-N
Associated Targets(non-human)
Candida parapsilosis 8521 Activities
Aspergillus fumigatus 16427 Activities
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Cryptococcus neoformans 21258 Activities
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Candida 1648 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 539.59 | Molecular Weight (Monoisotopic): 539.2569 | AlogP: 1.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.13 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 7.13 | CX LogP: 2.87 | CX LogD: 2.68 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.36 | Np Likeness Score: -1.52 |
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):