| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA525090
Max Phase: Preclinical
Molecular Formula: C19H27ClN4O5
Molecular Weight: 426.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](CC(=O)N[C@H](CCC(N)=O)C(=O)O)NC(=O)c1cc(Cl)ccc1N
Standard InChI: InChI=1S/C19H27ClN4O5/c1-10(2)7-12(23-18(27)13-8-11(20)3-4-14(13)21)9-17(26)24-15(19(28)29)5-6-16(22)25/h3-4,8,10,12,15H,5-7,9,21H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,15-/m1/s1
Standard InChI Key: UOZUSJLHWRIHGK-IUODEOHRSA-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: 426.90 | Molecular Weight (Monoisotopic): 426.1670 | AlogP: 1.29 | #Rotatable Bonds: 11 |
| Polar Surface Area: 164.61 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 2.14 | CX LogP: 1.02 | CX LogD: -2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -0.29 |
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):