ID: ALA311205
Chembl Id: CHEMBL311205
Max Phase: Preclinical
Molecular Formula: C13H22N4O4
Molecular Weight: 298.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C13H22N4O4/c1-3-4-21-10-6-8(12(19)20)5-9(17-13(14)15)11(10)16-7(2)18/h6,9-11H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H4,14,15,17)/t9-,10+,11+/m0/s1
Standard InChI Key: JPGVNBPJSYNZSP-HBNTYKKESA-N
Alternative Forms:
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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: 298.34 | Molecular Weight (Monoisotopic): 298.1641 | AlogP: -0.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.03 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.43 | CX Basic pKa: 12.52 | CX LogP: -2.55 | CX LogD: -2.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: 1.06 |
| 1. Kim CU, Lew W, Williams MA, Wu H, Zhang L, Chen X, Escarpe PA, Mendel DB, Laver WG, Stevens RC.. (1998) Structure-activity relationship studies of novel carbocyclic influenza neuraminidase inhibitors., 41 (14): [PMID:9651151] [10.1021/jm980162u] |
| 2. Murumkar PR, Le L, Truong TN, Yadav MR. (2011) Determination of structural requirements of influenza neuraminidase type A inhibitors and binding interaction analysis with the active site of A/H1N1 by 3D-QSAR CoMFA and CoMSIA modeling, 2 (8): [10.1039/C1MD00050K] |
| 3. Wang Z, Cheng LP, Zhang XH, Pang W, Li L, Zhao JL.. (2017) Design, synthesis and biological evaluation of novel oseltamivir derivatives as potent neuraminidase inhibitors., 27 (24): [PMID:29141777] [10.1016/j.bmcl.2017.11.003] |
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