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ID: ALA4450376
Max Phase: Preclinical
Molecular Formula: C20H28ClNO4
Molecular Weight: 381.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NC(=O)C(C)CCl)C1
Standard InChI: InChI=1S/C20H28ClNO4/c1-10-6-7-14(12(3)20(25)26-5)8-15-13(4)18(23)17(16(10)15)22-19(24)11(2)9-21/h10-11,14,16-17H,3,6-9H2,1-2,4-5H3,(H,22,24)/t10-,11?,14+,16-,17-/m0/s1
Standard InChI Key: ZZVZUPDFFVRSLU-QBQPCYGGSA-N
Associated Targets(non-human)
Influenza B virus 2113 Activities
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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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: 381.90 | Molecular Weight (Monoisotopic): 381.1707 | AlogP: 3.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 1.27 |
References
| 1. Li G, Obul M, Zhao JY, Liu GY, Lu W, Aisa HA.. (2019) Novel amides modified rupestonic acid derivatives as anti-influenza virus reagents., 29 (19): [PMID:31439378] [10.1016/j.bmcl.2019.08.009] |
Source
Source(1):