| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA498812
Max Phase: Preclinical
Molecular Formula: C15H14O5
Molecular Weight: 274.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Oc1cc(O)c2c(CCC)cc(=O)oc2c1
Standard InChI: InChI=1S/C15H14O5/c1-3-5-9-6-14(18)20-12-8-10(19-13(17)4-2)7-11(16)15(9)12/h4,6-8,16H,2-3,5H2,1H3
Standard InChI Key: RSWJLDGAVZEHPD-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: 2.54 | #Rotatable Bonds: 4 |
| 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: 7.06 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.40 | Np Likeness Score: 0.85 |
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):