| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450807
Max Phase: Preclinical
Molecular Formula: C23H25N5O4S4
Molecular Weight: 563.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccccc1SSCCNCc1cccc(CNCCSSc2ccccc2[N+](=O)[O-])n1
Standard InChI: InChI=1S/C23H25N5O4S4/c29-27(30)20-8-1-3-10-22(20)35-33-14-12-24-16-18-6-5-7-19(26-18)17-25-13-15-34-36-23-11-4-2-9-21(23)28(31)32/h1-11,24-25H,12-17H2
Standard InChI Key: YJWZTFZJQQHQBO-UHFFFAOYSA-N
Associated Targets(Human)
TNF receptor-associated factor 6 20 Activities
HeLa S3 477 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: Unknown | 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: 563.75 | Molecular Weight (Monoisotopic): 563.0789 | AlogP: 5.96 | #Rotatable Bonds: 16 |
| Polar Surface Area: 123.23 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.28 | CX LogP: 4.99 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.09 | Np Likeness Score: -0.77 |
References
| 1. Radwan MO, Koga R, Hida T, Ejima T, Kanemaru Y, Tateishi H, Okamoto Y, Inoue JI, Fujita M, Otsuka M.. (2019) Minimum structural requirements for inhibitors of the zinc finger protein TRAF6., 29 (16): [PMID:31272791] [10.1016/j.bmcl.2019.06.050] |
Source
Source(1):