| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA521476
Max Phase: Preclinical
Molecular Formula: C27H25N5O2
Molecular Weight: 451.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-c2nc3cc4[nH]c(=O)c(C)nc4cc3n2CCCc2ccccc2)cc1
Standard InChI: InChI=1S/C27H25N5O2/c1-17-27(34)31-22-15-24-25(16-23(22)28-17)32(14-6-9-19-7-4-3-5-8-19)26(30-24)20-10-12-21(13-11-20)29-18(2)33/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,29,33)(H,31,34)
Standard InChI Key: RGYJUDSQOIKHIS-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: 451.53 | Molecular Weight (Monoisotopic): 451.2008 | AlogP: 4.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 2.92 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.19 |
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):