| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476561
Max Phase: Preclinical
Molecular Formula: C20H12N2Na2O8S2
Molecular Weight: 474.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)([O-])c1cc(O)c2cccc(/N=N/c3cccc4c(O)cc(S(=O)(=O)[O-])cc34)c2c1.[Na+].[Na+]
Standard InChI: InChI=1S/C20H14N2O8S2.2Na/c23-19-9-11(31(25,26)27)7-15-13(19)3-1-5-17(15)21-22-18-6-2-4-14-16(18)8-12(10-20(14)24)32(28,29)30;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b22-21+;;
Standard InChI Key: UBECMJDBHUKTQC-ZPZFBZIMSA-L
Associated Targets(Human)
Dual specificity protein phosphatase 5 23 Activities
Protein-tyrosine phosphatase 1B 8528 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 474.47 | Molecular Weight (Monoisotopic): 474.0192 | AlogP: 4.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 173.92 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.51 | CX Basic pKa: | CX LogP: 0.35 | CX LogD: -1.16 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -0.25 |
References
| 1. (2018) Small molecule antagonists of dusp5 and methods of use, |
Source
Source(1):