ID: ALA3357208
Chembl Id: CHEMBL3357208
PubChem CID: 118722038
Max Phase: Preclinical
Molecular Formula: C15H24F3N3O5S
Molecular Weight: 415.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C15H24F3N3O5S/c1-4-10(5-2)26-12-7-9(6-11(19)13(12)20-8(3)22)14(23)21-27(24,25)15(16,17)18/h7,10-13H,4-6,19H2,1-3H3,(H,20,22)(H,21,23)/t11-,12+,13+/m0/s1
Standard InChI Key: WEJPZAQMGYOTBT-YNEHKIRRSA-N
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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: Small molecule | 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: 415.43 | Molecular Weight (Monoisotopic): 415.1389 | AlogP: 0.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.59 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.09 | CX Basic pKa: 9.28 | CX LogP: 0.34 | CX LogD: 0.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: 0.46 |
| 1. Hong BT, Chen CL, Fang JM, Tsai KC, Wang SY, Huang WI, Cheng YS, Wong CH.. (2014) Oseltamivir hydroxamate and acyl sulfonamide derivatives as influenza neuraminidase inhibitors., 22 (23): [PMID:25456388] [10.1016/j.bmc.2014.10.005] |
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