| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266207
Max Phase: Preclinical
Molecular Formula: C20H19N5O3
Molecular Weight: 377.40
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3nccn3c(Nc3ncccc3OC)n2)cc1OC
Standard InChI: InChI=1S/C20H19N5O3/c1-26-15-7-6-13(11-17(15)28-3)14-12-18-21-9-10-25(18)20(23-14)24-19-16(27-2)5-4-8-22-19/h4-12H,1-3H3,(H,22,23,24)
Standard InChI Key: YOUQIBVMCLFLIB-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Nek1 1886 Activities
Serine/threonine-protein kinase Nek4 980 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 |
|---|
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: 377.40 | Molecular Weight (Monoisotopic): 377.1488 | AlogP: 3.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.60 | CX Basic pKa: 5.79 | CX LogP: 2.62 | CX LogD: 2.61 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.04 |
References
| 1. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
Source
Source(1):