| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA497880
Max Phase: Preclinical
Molecular Formula: C25H30N4O3
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCn1c(-c2ccc(O)c(O)c2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21
Standard InChI: InChI=1S/C25H30N4O3/c1-4-5-6-7-8-11-29-20-14-18-17(28-25(32)23(26-18)15(2)3)13-19(20)27-24(29)16-9-10-21(30)22(31)12-16/h9-10,12-15,30-31H,4-8,11H2,1-3H3,(H,28,32)
Standard InChI Key: GXJBSKCAFUXQDH-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: 434.54 | Molecular Weight (Monoisotopic): 434.2318 | AlogP: 5.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 2.92 | CX LogP: 6.06 | CX LogD: 6.04 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -0.38 |
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):