| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198653
Max Phase: Preclinical
Molecular Formula: C22H19N3O4S
Molecular Weight: 421.48
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
Standard InChI: InChI=1S/C22H19N3O4S/c26-22(27)20(14-15-4-2-1-3-5-15)25-30(28,29)17-8-6-16(7-9-17)18-10-12-23-21-19(18)11-13-24-21/h1-13,20,25H,14H2,(H,23,24)(H,26,27)/t20-/m0/s1
Standard InChI Key: UTSRKDOJHYEOOZ-FQEVSTJZSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Nek1 1886 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: 421.48 | Molecular Weight (Monoisotopic): 421.1096 | AlogP: 3.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.15 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 3.17 | CX LogP: 2.81 | CX LogD: 0.03 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -0.70 |
References
| 1. Baumann G, Meckel T, Böhm K, Shih YH, Dickhaut M, Reichardt T, Pilakowski J, Pehl U, Schmidt B.. (2022) Illuminating a Dark Kinase: Structure-Guided Design, Synthesis, and Evaluation of a Potent Nek1 Inhibitor and Its Effects on the Embryonic Zebrafish Pronephros., 65 (2.0): [PMID:35081715] [10.1021/acs.jmedchem.0c02118] |
Source
Source(1):