| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295046
Max Phase: Preclinical
Molecular Formula: C13H15N3O2S
Molecular Weight: 277.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccccc2)S1
Standard InChI: InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)/t13-/m1/s1
Standard InChI Key: JEFVYQYZCAVNTP-CYBMUJFWSA-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: 277.35 | Molecular Weight (Monoisotopic): 277.0885 | AlogP: 1.86 | #Rotatable Bonds: 1 |
| 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: 10.68 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -0.65 |
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):