ID: ALA3220444
Chembl Id: CHEMBL3220444
PubChem CID: 480300
Max Phase: Preclinical
Molecular Formula: C13H22N2O4
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C13H22N2O4/c1-4-7(2)19-11-6-9(13(17)18)5-10(14)12(11)15-8(3)16/h6-7,10-12H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t7-,10-,11+,12+/m0/s1
Standard InChI Key: SNPFQPYAZIIERE-CWPPHPDTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 270.33 | Molecular Weight (Monoisotopic): 270.1580 | AlogP: 0.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.65 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.14 | CX Basic pKa: 9.33 | CX LogP: -2.36 | CX LogD: -2.36 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 1.25 |
| 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] |
Source(1):
