| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4079519
Max Phase: Preclinical
Molecular Formula: C21H26O7
Molecular Weight: 390.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H](O)[C@@H](C)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O
Standard InChI: InChI=1S/C21H26O7/c1-13(20(24)15-7-8-16(23)17(12-15)25-2)28-21-18(26-3)10-14(6-5-9-22)11-19(21)27-4/h5-8,10-13,20,22-24H,9H2,1-4H3/b6-5+/t13-,20+/m1/s1
Standard InChI Key: QWCGMGGKYDSASC-IJVJVEAYSA-N
Associated Targets(non-human)
Sialidase A 49 Activities
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: 390.43 | Molecular Weight (Monoisotopic): 390.1679 | AlogP: 2.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: 1.30 |
References
| 1. Park JY, Hwan Lim S, Ram Kim B, Jae Jeong H, Kwon HJ, Song GY, Bae Ryu Y, Song Lee W.. (2017) Sialidase inhibitory activity of diarylnonanoid and neolignan compounds extracted from the seeds of Myristica fragrans., 27 (14): [PMID:28551100] [10.1016/j.bmcl.2017.05.055] |
Source
Source(1):