ID: ALA3342473
Chembl Id: CHEMBL3342473
PubChem CID: 85468838
Max Phase: Preclinical
Molecular Formula: C21H30N2O5
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2O)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C21H30N2O5/c1-4-16(5-2)28-19-11-15(21(26)27)10-17(20(19)23-13(3)24)22-12-14-8-6-7-9-18(14)25/h6-9,11,16-17,19-20,22,25H,4-5,10,12H2,1-3H3,(H,23,24)(H,26,27)/t17-,19+,20+/m0/s1
Standard InChI Key: FDCLDMFEMJHDFZ-DFQSSKMNSA-N
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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: 390.48 | Molecular Weight (Monoisotopic): 390.2155 | AlogP: 2.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.89 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.96 | CX Basic pKa: 9.76 | CX LogP: -0.20 | CX LogD: -0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: 0.68 |
| 1. Xie Y, Xu D, Huang B, Ma X, Qi W, Shi F, Liu X, Zhang Y, Xu W.. (2014) Discovery of N-substituted oseltamivir derivatives as potent and selective inhibitors of H5N1 influenza neuraminidase., 57 (20): [PMID:25255388] [10.1021/jm500892k] |
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