| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463659
Max Phase: Preclinical
Molecular Formula: C12H6NNa3O9S3
Molecular Weight: 407.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)([O-])c1ccc2[nH]c3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2c1.[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C12H9NO9S3.3Na/c14-23(15,16)6-1-2-10-8(3-6)9-4-7(24(17,18)19)5-11(12(9)13-10)25(20,21)22;;;/h1-5,13H,(H,14,15,16)(H,17,18,19)(H,20,21,22);;;/q;3*+1/p-3
Standard InChI Key: YAWFNJWRAVOYLO-UHFFFAOYSA-K
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: 407.40 | Molecular Weight (Monoisotopic): 406.9439 | AlogP: 1.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 178.90 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -3.05 | CX Basic pKa: | CX LogP: 0.63 | CX LogD: -6.50 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.30 |
References
| 1. (2018) Small molecule antagonists of dusp5 and methods of use, |
Source
Source(1):