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ID: ALA4554496
Max Phase: Preclinical
Molecular Formula: C15H21NO6
Molecular Weight: 311.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC/C=C1/C=CC(=O)[C@@H](O)[C@]12C(=O)N(OC)[C@@](C)(OC)[C@@H]2O
Standard InChI: InChI=1S/C15H21NO6/c1-5-6-9-7-8-10(17)11(18)15(9)12(19)14(2,21-3)16(22-4)13(15)20/h6-8,11-12,18-19H,5H2,1-4H3/b9-6-/t11-,12+,14+,15-/m1/s1
Standard InChI Key: WLTPKEUARATQBE-KIIIIJNPSA-N
Associated Targets(Human)
ACHN 49357 Activities
786-0 47912 Activities
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OS-RC-2 487 Activities
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HepG2 196354 Activities
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SGC-7901 2773 Activities
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Associated Targets(non-human)
Cynodon dactylon 28 Activities
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Arabidopsis thaliana 307 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Erysipelothrix rhusiopathiae 118 Activities
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Influenza A virus H3N2 588 Activities
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Influenza A virus 11224 Activities
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MDCK 10148 Activities
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Hemagglutinin 38 Activities
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Neuraminidase 1107 Activities
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Polymerase basic protein 2 86 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 311.33 | Molecular Weight (Monoisotopic): 311.1369 | AlogP: -0.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.37 | CX Basic pKa: | CX LogP: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 1.56 |
References
| 1. Wang J, Chen F, Liu Y, Liu Y, Li K, Yang X, Liu S, Zhou X, Yang J.. (2018) Spirostaphylotrichin X from a Marine-Derived Fungus as an Anti-influenza Agent Targeting RNA Polymerase PB2., 81 (12): [PMID:30516983] [10.1021/acs.jnatprod.8b00656] |
Source
Source(1):