| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4448902
Max Phase: Preclinical
Molecular Formula: C12H6Na4O15S4
Molecular Weight: 522.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)([O-])c1cc(Oc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2O)c(O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C12H10O15S4.4Na/c13-11-7(1-5(28(15,16)17)3-9(11)30(21,22)23)27-8-2-6(29(18,19)20)4-10(12(8)14)31(24,25)26;;;;/h1-4,13-14H,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;/q;4*+1/p-4
Standard InChI Key: KGUQKPVRLJDIGQ-UHFFFAOYSA-J
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 |
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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 |
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Properties
| Molecular Weight: 522.47 | Molecular Weight (Monoisotopic): 521.8903 | AlogP: -0.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 267.17 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -4.26 | CX Basic pKa: | CX LogP: -8.22 | CX LogD: -8.62 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.11 |
References
| 1. (2018) Small molecule antagonists of dusp5 and methods of use, |
Source
Source(1):