| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA454274
Max Phase: Preclinical
Molecular Formula: C16H14O6
Molecular Weight: 302.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(-c2ccc(C(=O)C(O)O)cc2)cc1)C(O)O
Standard InChI: InChI=1S/C16H14O6/c17-13(15(19)20)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)16(21)22/h1-8,15-16,19-22H
Standard InChI Key: DDPNUFITOMENNU-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: 302.28 | Molecular Weight (Monoisotopic): 302.0790 | AlogP: 0.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.25 | CX Basic pKa: | CX LogP: 0.52 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: 0.03 |
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):