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ID: ALA3588979
Max Phase: Preclinical
Molecular Formula: C27H55N5O12S
Molecular Weight: 673.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCS(=O)(=O)OCC[C@H]1O[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)[C@H](O)[C@@H](N)[C@@H]1O
Standard InChI: InChI=1S/C27H55N5O12S/c1-2-3-4-5-6-7-10-45(38,39)40-9-8-15-19(33)17(31)22(36)27(41-15)44-25-14(30)11-13(29)24(23(25)37)43-26-18(32)21(35)20(34)16(12-28)42-26/h13-27,33-37H,2-12,28-32H2,1H3/t13-,14+,15+,16+,17-,18+,19+,20+,21+,22+,23-,24+,25-,26+,27+/m0/s1
Standard InChI Key: GGFQTCJZLNUSLA-CWOTYCJXSA-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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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 |
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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: 673.83 | Molecular Weight (Monoisotopic): 673.3568 | AlogP: -4.22 | #Rotatable Bonds: 16 |
| Polar Surface Area: 311.54 | Molecular Species: BASE | HBA: 17 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 9.54 | CX LogP: -3.92 | CX LogD: -10.14 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.05 | Np Likeness Score: 0.98 |
References
| 1. Chang CW, Takemoto JY.. (2014) Antifungal Amphiphilic Aminoglycosides., 5 (8): [PMID:25110571] [10.1039/c4md00078a] |
Source
Source(1):