ID: ALA3357205
Chembl Id: CHEMBL3357205
PubChem CID: 118722035
Max Phase: Preclinical
Molecular Formula: C22H33N5O4
Molecular Weight: 431.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NOCc2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C22H33N5O4/c1-4-17(5-2)31-19-12-16(11-18(26-22(23)24)20(19)25-14(3)28)21(29)27-30-13-15-9-7-6-8-10-15/h6-10,12,17-20H,4-5,11,13H2,1-3H3,(H,25,28)(H,27,29)(H4,23,24,26)/t18-,19+,20+/m0/s1
Standard InChI Key: OJIYHXVOKHBHJY-XUVXKRRUSA-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: 431.54 | Molecular Weight (Monoisotopic): 431.2533 | AlogP: 1.49 | #Rotatable Bonds: 10 |
| Polar Surface Area: 138.56 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.52 | CX Basic pKa: 11.79 | CX LogP: 1.11 | CX LogD: 0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: 0.23 |
| 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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