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ID: ALA4873414
Max Phase: Preclinical
Molecular Formula: C21H25F3N2O2
Molecular Weight: 394.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC12CC3CC(C)(C1)CC(C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
Standard InChI: InChI=1S/C21H25F3N2O2/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)17(28)26-25-16(27)14-3-5-15(6-4-14)21(22,23)24/h3-6,13H,7-12H2,1-2H3,(H,25,27)(H,26,28)
Standard InChI Key: FGSBDPXKSJGKSE-UHFFFAOYSA-N
Associated Targets(non-human)
Vero 26788 Activities
Envelope phospholipase F13 (p37) 19 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: 394.44 | Molecular Weight (Monoisotopic): 394.1868 | AlogP: 4.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: | CX LogP: 4.32 | CX LogD: 4.31 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.08 |
References
| 1. Shiryaev VA, Skomorohov MY, Leonova MV, Bormotov NI, Serova OA, Shishkina LN, Agafonov AP, Maksyutov RA, Klimochkin YN.. (2021) Adamantane derivatives as potential inhibitors of p37 major envelope protein and poxvirus reproduction. Design, synthesis and antiviral activity., 221 [PMID:33965861] [10.1016/j.ejmech.2021.113485] |
Source
Source(1):