| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1773349
Max Phase: Preclinical
Molecular Formula: C19H30N4O5
Molecular Weight: 394.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)O[C@@H]1CC(C(=O)O)C=C(n2cc(C(C)(C)O)nn2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C19H30N4O5/c1-6-13(7-2)28-15-9-12(18(25)26)8-14(17(15)20-11(3)24)23-10-16(21-22-23)19(4,5)27/h8,10,12-13,15,17,27H,6-7,9H2,1-5H3,(H,20,24)(H,25,26)/t12?,15-,17-/m1/s1
Standard InChI Key: HELXMAOUKJCXLR-VUOSCMKMSA-N
Associated Targets(Human)
Sialidase 3 398 Activities
Sialidase 4 267 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 394.47 | Molecular Weight (Monoisotopic): 394.2216 | AlogP: 1.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.57 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.12 | CX Basic pKa: | CX LogP: 1.05 | CX LogD: -2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: 0.15 |
References
| 1. Albohy A, Mohan S, Zheng RB, Pinto BM, Cairo CW.. (2011) Inhibitor selectivity of a new class of oseltamivir analogs against viral neuraminidase over human neuraminidase enzymes., 19 (9): [PMID:21489803] [10.1016/j.bmc.2011.03.039] |
Source
Source(1):