ID: ALA3342480
Chembl Id: CHEMBL3342480
PubChem CID: 118716494
Max Phase: Preclinical
Molecular Formula: C17H31N3O4
Molecular Weight: 341.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCN)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C17H31N3O4/c1-4-13(5-2)24-15-10-12(17(22)23)9-14(19-8-6-7-18)16(15)20-11(3)21/h10,13-16,19H,4-9,18H2,1-3H3,(H,20,21)(H,22,23)/t14-,15+,16+/m0/s1
Standard InChI Key: RQNKQPQSJRCKJX-ARFHVFGLSA-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: 341.45 | Molecular Weight (Monoisotopic): 341.2315 | AlogP: 0.79 | #Rotatable Bonds: 10 |
| Polar Surface Area: 113.68 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.20 | CX Basic pKa: 10.05 | CX LogP: -2.26 | CX LogD: -2.78 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: 0.99 |
| 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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