| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190623
Max Phase: Preclinical
Molecular Formula: C22H22O8
Molecular Weight: 414.41
Associated Items:
Representations
Canonical SMILES: C#CCOCC(=C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12
Standard InChI: InChI=1S/C22H22O8/c1-5-6-27-11-12(2)20(25)29-17-9-22(4)18(24)8-15(30-22)14(10-23)7-16-19(17)13(3)21(26)28-16/h1,7-8,16-17,19,23H,2-3,6,9-11H2,4H3/b14-7-/t16-,17+,19+,22-/m1/s1
Standard InChI Key: CBJZEIHVOAVBPG-TZCHNKEBSA-N
Associated Targets(Human)
IPO5 Tbio Importin-5 (9 Activities)
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: 414.41 | Molecular Weight (Monoisotopic): 414.1315 | AlogP: 0.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 2.67 |
References
| 1. Patouret R, Barluenga S, Winssinger N.. (2022) Withaferin A, a polyfunctional pharmacophore that includes covalent engagement of IPO5, is an inhibitor of influenza A replication., 69 [PMID:35772286] [10.1016/j.bmc.2022.116883] |
Source
Source(1):