| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA498813
Max Phase: Preclinical
Molecular Formula: C15H14O5
Molecular Weight: 274.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)oc2cc3c(c(O)c12)C(=O)CC(C)O3
Standard InChI: InChI=1S/C15H14O5/c1-3-8-5-12(17)20-10-6-11-14(15(18)13(8)10)9(16)4-7(2)19-11/h5-7,18H,3-4H2,1-2H3
Standard InChI Key: WVGKJNYHUAJCFC-UHFFFAOYSA-N
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: 274.27 | Molecular Weight (Monoisotopic): 274.0841 | AlogP: 2.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.81 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: 1.33 |
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):