ID: ALA3357210
Chembl Id: CHEMBL3357210
PubChem CID: 118722040
Max Phase: Preclinical
Molecular Formula: C20H29N3O5S
Molecular Weight: 423.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)c2ccccc2)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C20H29N3O5S/c1-4-15(5-2)28-18-12-14(11-17(21)19(18)22-13(3)24)20(25)23-29(26,27)16-9-7-6-8-10-16/h6-10,12,15,17-19H,4-5,11,21H2,1-3H3,(H,22,24)(H,23,25)/t17-,18+,19+/m0/s1
Standard InChI Key: PHCJTEBVRGPKRU-IPMKNSEASA-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: 423.54 | Molecular Weight (Monoisotopic): 423.1828 | AlogP: 1.23 | #Rotatable Bonds: 8 |
| 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: 4.25 | CX Basic pKa: 9.28 | CX LogP: 0.34 | CX LogD: 0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: 0.20 |
| 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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