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ID: ALA3589945
Max Phase: Preclinical
Molecular Formula: C26H53N5O9
Molecular Weight: 579.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCO[C@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@@H]1C
Standard InChI: InChI=1S/C26H53N5O9/c1-3-4-5-6-7-8-9-36-22-12(2)37-26(20(34)16(22)30)40-24-14(29)10-13(28)23(21(24)35)39-25-17(31)19(33)18(32)15(11-27)38-25/h12-26,32-35H,3-11,27-31H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25-,26-/m1/s1
Standard InChI Key: CKBUEBQRZMGSQF-DUKZXXTPSA-N
Associated Targets(non-human)
Fusarium graminearum 1554 Activities
Rhodotorula mucilaginosa 339 Activities
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Candida albicans 78123 Activities
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Phoma 9 Activities
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Fusarium oxysporum 3998 Activities
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Cladosporium cladosporioides 101 Activities
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Rhizopus stolonifer 28 Activities
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Microdochium nivale 39 Activities
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Globisporangium ultimum 223 Activities
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Curvularia brachyspora 3 Activities
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Botrytis cinerea 4183 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Saccharomyces cerevisiae 19171 Activities
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Cryptococcus neoformans 21258 Activities
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 579.74 | Molecular Weight (Monoisotopic): 579.3843 | AlogP: -2.91 | #Rotatable Bonds: 13 |
| Polar Surface Area: 257.17 | Molecular Species: BASE | HBA: 14 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.43 | CX Basic pKa: 9.51 | CX LogP: -2.38 | CX LogD: -8.50 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.10 | Np Likeness Score: 1.28 |
References
| 1. Chang CW, Takemoto JY.. (2014) Antifungal Amphiphilic Aminoglycosides., 5 (8): [PMID:25110571] [10.1039/c4md00078a] |
| 2. Mani Chandrika KVS, Sharma S.. (2020) Promising antifungal agents: A minireview., 28 (7): [PMID:32115335] [10.1016/j.bmc.2020.115398] |
Source
Source(1):