| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290689
Max Phase: Preclinical
Molecular Formula: C19H18FN3O3S
Molecular Weight: 387.44
Associated Items:
Representations
Canonical SMILES: O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N=C1c1ccc(F)cc1
Standard InChI: InChI=1S/C19H18FN3O3S/c20-15-8-6-14(7-9-15)17-18(24)22-19(21-17)10-12-23(13-11-19)27(25,26)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,24)
Standard InChI Key: JODVCLPEVQGBTH-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: 387.44 | Molecular Weight (Monoisotopic): 387.1053 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| 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: 9.84 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.87 | Np Likeness Score: -1.40 |
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):