| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294494
Max Phase: Preclinical
Molecular Formula: C12H19N3O2S
Molecular Weight: 269.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1=NN(C(C)=O)C2(CCCCCC2)S1
Standard InChI: InChI=1S/C12H19N3O2S/c1-9(16)13-11-14-15(10(2)17)12(18-11)7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,13,14,16)
Standard InChI Key: TXFVZMJOJPIMRY-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 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: 269.37 | Molecular Weight (Monoisotopic): 269.1198 | AlogP: 2.04 | #Rotatable Bonds: 0 |
| Polar Surface Area: 61.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -0.84 |
References
| 1. Talapatra SK, Tham CL, Guglielmi P, Cirilli R, Chandrasekaran B, Karpoormath R, Carradori S, Kozielski F.. (2018) Crystal structure of the Eg5 - K858 complex and implications for structure-based design of thiadiazole-containing inhibitors., 156 [PMID:30031975] [10.1016/j.ejmech.2018.07.006] |
Source
Source(1):