| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295112
Max Phase: Preclinical
Molecular Formula: C11H19N3O2S
Molecular Weight: 257.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC1(CC)SC(NC(C)=O)=NN1C(C)=O
Standard InChI: InChI=1S/C11H19N3O2S/c1-5-7-11(6-2)14(9(4)16)13-10(17-11)12-8(3)15/h5-7H2,1-4H3,(H,12,13,15)
Standard InChI Key: PIEHGFXRLKUNES-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: 257.36 | Molecular Weight (Monoisotopic): 257.1198 | AlogP: 1.90 | #Rotatable Bonds: 3 |
| 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: 0.02 | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.79 |
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):