| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273959
Max Phase: Preclinical
Molecular Formula: C8H15N3O3S
Molecular Weight: 233.29
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCC2(CC1)NCC(=O)N2
Standard InChI: InChI=1S/C8H15N3O3S/c1-15(13,14)11-4-2-8(3-5-11)9-6-7(12)10-8/h9H,2-6H2,1H3,(H,10,12)
Standard InChI Key: DCIXOMUQOQJEHM-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase NEK2 3514 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 233.29 | Molecular Weight (Monoisotopic): 233.0834 | AlogP: -1.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: 5.99 | CX LogP: -1.80 | CX LogD: -1.82 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.58 | Np Likeness Score: -0.75 |
References
| 1. Bhuiyan AI, Choi AH, Ghoshal S, Adiele UA, Dana D, Choi JY, Fath KR, Talele TT, Pathak SK.. (2023) Identification of a novel spirocyclic Nek2 inhibitor using high throughput virtual screening., 88 [PMID:37094724] [10.1016/j.bmcl.2023.129288] |
Source
Source(1):