| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA484806
Max Phase: Preclinical
Molecular Formula: C16H12Na2O10S2
Molecular Weight: 430.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(-c2ccc(C(=O)C(O)S(=O)(=O)[O-])cc2)cc1)C(O)S(=O)(=O)[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C16H14O10S2.2Na/c17-13(15(19)27(21,22)23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)16(20)28(24,25)26;;/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
Standard InChI Key: QUKRUARISYJGLA-UHFFFAOYSA-L
Associated Targets(Human)
Testis-specific serine/threonine-protein kinase 1 2038 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 430.41 | Molecular Weight (Monoisotopic): 430.0028 | AlogP: 0.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 183.34 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.67 | CX Basic pKa: | CX LogP: 0.55 | CX LogD: -4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: 0.02 |
References
| 1. Zhang L, Yan Y, Liu Z, Abliz Z, Liu G.. (2009) Identification of peptide substrate and small molecule inhibitors of testis-specific serine/threonine kinase1 (TSSK1) by the developed assays., 52 (14): [PMID:19530700] [10.1021/jm9002846] |
Source
Source(1):