| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200819
Max Phase: Preclinical
Molecular Formula: C22H21N3O4S
Molecular Weight: 423.49
Associated Items:
Representations
Canonical SMILES: O=S(=O)(N[C@@H](CO)Cc1ccc(O)cc1)c1ccc(-c2ccnc3[nH]ccc23)cc1
Standard InChI: InChI=1S/C22H21N3O4S/c26-14-17(13-15-1-5-18(27)6-2-15)25-30(28,29)19-7-3-16(4-8-19)20-9-11-23-22-21(20)10-12-24-22/h1-12,17,25-27H,13-14H2,(H,23,24)/t17-/m1/s1
Standard InChI Key: WLAVVBNYUOQVLD-QGZVFWFLSA-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: 423.49 | Molecular Weight (Monoisotopic): 423.1253 | AlogP: 2.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: 3.44 | CX LogP: 2.78 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.45 |
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):