| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4533219
Max Phase: Preclinical
Molecular Formula: C12H5NNa4O12S4
Molecular Weight: 487.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2[nH]c3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2c1.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C12H9NO12S4.4Na/c14-26(15,16)5-1-7-8-2-6(27(17,18)19)4-10(29(23,24)25)12(8)13-11(7)9(3-5)28(20,21)22;;;;/h1-4,13H,(H,14,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25);;;;/q;4*+1/p-4
Standard InChI Key: SRYRVXUPYDAHEP-UHFFFAOYSA-J
Associated Targets(Human)
Dual specificity protein phosphatase 5 23 Activities
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: 487.47 | Molecular Weight (Monoisotopic): 486.9008 | AlogP: 0.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 233.27 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -3.39 | CX Basic pKa: | CX LogP: -0.19 | CX LogD: -9.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -0.15 |
References
| 1. (2018) Small molecule antagonists of dusp5 and methods of use, |
Source
Source(1):