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ID: ALA4527859
Max Phase: Preclinical
Molecular Formula: C25H30N2O5
Molecular Weight: 438.52
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)CNC(=O)c2ccccc2)C1
Standard InChI: InChI=1S/C25H30N2O5/c1-14-10-11-18(15(2)25(31)32-4)12-19-16(3)23(29)22(21(14)19)27-20(28)13-26-24(30)17-8-6-5-7-9-17/h5-9,14,18,21-22H,2,10-13H2,1,3-4H3,(H,26,30)(H,27,28)/t14-,18+,21-,22-/m0/s1
Standard InChI Key: KOJXRDJHJCVQIE-IZFJRYAXSA-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: 438.52 | Molecular Weight (Monoisotopic): 438.2155 | AlogP: 2.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: 0.48 |
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):