ID: ALA3220445
Chembl Id: CHEMBL3220445
PubChem CID: 493874
Max Phase: Preclinical
Molecular Formula: C14H24N4O4
Molecular Weight: 312.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10-,11+,12+/m0/s1
Standard InChI Key: BKSBSWKRQZCHQR-CWPPHPDTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 312.37 | Molecular Weight (Monoisotopic): 312.1798 | AlogP: -0.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 137.53 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.05 | CX Basic pKa: 11.96 | CX LogP: -2.07 | CX LogD: -2.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: 0.90 |
| 1. 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] |
| 2. 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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