| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273722
Max Phase: Preclinical
Molecular Formula: C23H26BrN3O3S
Molecular Weight: 504.45
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1
Standard InChI: InChI=1S/C23H26BrN3O3S/c1-22(2,3)17-6-10-19(11-7-17)31(29,30)27-14-12-23(13-15-27)25-20(21(28)26-23)16-4-8-18(24)9-5-16/h4-11H,12-15H2,1-3H3,(H,26,28)
Standard InChI Key: INBLOVOLXLHRRK-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: 504.45 | Molecular Weight (Monoisotopic): 503.0878 | AlogP: 3.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.79 | CX Basic pKa: | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -1.24 |
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):