| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285579
Max Phase: Preclinical
Molecular Formula: C20H21NaO11S
Molecular Weight: 470.45
Associated Items:
Representations
Canonical SMILES: O=S(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)O[C@@H]1CO.[Na+]
Standard InChI: InChI=1S/C20H22O11S.Na/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11;/h1-9,16-25H,10H2,(H,26,27,28);/q;+1/p-1/b2-1+;/t16-,17-,18-,19-,20-;/m1./s1
Standard InChI Key: CIKBJYXODHMNRE-YDKXATRBSA-M
Associated Targets(Human)
C8166 1658 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 470.45 | Molecular Weight (Monoisotopic): 470.0883 | AlogP: 0.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 183.21 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.08 | CX Basic pKa: | CX LogP: -0.71 | CX LogD: -1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 1.86 |
References
| 1. Mattio LM, Catinella G, Pinto A, Dallavalle S.. (2020) Natural and nature-inspired stilbenoids as antiviral agents., 202 [PMID:32652408] [10.1016/j.ejmech.2020.112541] |
Source
Source(1):