| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272823
Max Phase: Preclinical
Molecular Formula: C18H25N3O3S
Molecular Weight: 363.48
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1
Standard InChI: InChI=1S/C18H25N3O3S/c1-17(2,3)14-7-5-13(6-8-14)15-16(22)20-18(19-15)9-11-21(12-10-18)25(4,23)24/h5-8H,9-12H2,1-4H3,(H,20,22)
Standard InChI Key: KQBSVBOGIVAFPV-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: 363.48 | Molecular Weight (Monoisotopic): 363.1617 | AlogP: 1.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.49 | CX Basic pKa: 0.56 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -1.08 |
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):