| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197597
Max Phase: Preclinical
Molecular Formula: C15H15N3O3S
Molecular Weight: 317.37
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]ccc23)cc1
Standard InChI: InChI=1S/C15H15N3O3S/c19-10-9-18-22(20,21)12-3-1-11(2-4-12)13-5-7-16-15-14(13)6-8-17-15/h1-8,18-19H,9-10H2,(H,16,17)
Standard InChI Key: VELTTYCDBDMDJR-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Nek1 1886 Activities
Serine/threonine-protein kinase NEK2 3514 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 317.37 | Molecular Weight (Monoisotopic): 317.0834 | AlogP: 1.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.14 | CX Basic pKa: 3.44 | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -0.96 |
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):