ID: ALA4853135
Chembl Id: CHEMBL4853135
PubChem CID: 164612880
Max Phase: Preclinical
Molecular Formula: C20H23F3N2O
Molecular Weight: 364.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C/C(=N\NC(=O)c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C20H23F3N2O/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)24-25-18(26)16-2-4-17(5-3-16)20(21,22)23/h2-5,13-15H,6-11H2,1H3,(H,25,26)/b24-12+
Standard InChI Key: HOAYPFVMBQQKRS-WYMPLXKRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 364.41 | Molecular Weight (Monoisotopic): 364.1762 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 0.83 | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.04 |
| 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] |
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