| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1773350
Max Phase: Preclinical
Molecular Formula: C24H32N4O4
Molecular Weight: 440.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)O[C@@H]1CC(C(=O)O)C=C(n2cc(CCc3ccccc3)nn2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C24H32N4O4/c1-4-20(5-2)32-22-14-18(24(30)31)13-21(23(22)25-16(3)29)28-15-19(26-27-28)12-11-17-9-7-6-8-10-17/h6-10,13,15,18,20,22-23H,4-5,11-12,14H2,1-3H3,(H,25,29)(H,30,31)/t18?,22-,23-/m1/s1
Standard InChI Key: LPDGAXHDUXJNCT-YMDSNFKLSA-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: 440.54 | Molecular Weight (Monoisotopic): 440.2424 | AlogP: 3.09 | #Rotatable Bonds: 10 |
| Polar Surface Area: 106.34 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: 0.26 | CX LogP: 3.14 | CX LogD: 0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -0.05 |
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):