| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185350
Max Phase: Preclinical
Molecular Formula: C33H42O7
Molecular Weight: 550.69
Associated Items:
Representations
Canonical SMILES: C#CCCC(=O)OCC1=C(C)CC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
Standard InChI: InChI=1S/C33H42O7/c1-6-7-8-29(36)38-17-21-18(2)15-25(39-30(21)37)19(3)22-9-10-23-20-16-28-33(40-28)27(35)12-11-26(34)32(33,5)24(20)13-14-31(22,23)4/h1,11-12,19-20,22-25,27-28,35H,7-10,13-17H2,2-5H3/t19-,20-,22+,23-,24-,25?,27-,28+,31+,32-,33+/m0/s1
Standard InChI Key: IQYONSLHNBWXDH-ORIRKRBUSA-N
Associated Targets(Human)
IPO5 Tbio Importin-5 (9 Activities)
A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Influenza A virus (11224 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: 550.69 | Molecular Weight (Monoisotopic): 550.2931 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.46 | CX Basic pKa: | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: 3.17 |
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):