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ID: ALA5190351
Max Phase: Preclinical
Molecular Formula: C27H33F2N9O2
Molecular Weight: 553.62
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1ncn(-c2ccc(N3CCN([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nc2)c1=O
Standard InChI: InChI=1S/C27H33F2N9O2/c1-19(2)14-38-26(39)37(18-33-38)22-5-7-25(31-13-22)35-10-8-34(9-11-35)20(3)27(40,15-36-17-30-16-32-36)23-6-4-21(28)12-24(23)29/h4-7,12-13,16-20,40H,8-11,14-15H2,1-3H3/t20-,27-/m1/s1
Standard InChI Key: VYOYUDLMKAESBN-NFQMXDRXSA-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: 553.62 | Molecular Weight (Monoisotopic): 553.2725 | AlogP: 2.05 | #Rotatable Bonds: 9 |
| 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: 7.05 | CX LogP: 3.34 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -1.62 |
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):