| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272973
Max Phase: Preclinical
Molecular Formula: C20H18N6O3
Molecular Weight: 390.40
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3nccn3c(Nc3cc(C(N)=O)ccn3)n2)cc1OC
Standard InChI: InChI=1S/C20H18N6O3/c1-28-15-4-3-12(9-16(15)29-2)14-11-18-23-7-8-26(18)20(24-14)25-17-10-13(19(21)27)5-6-22-17/h3-11H,1-2H3,(H2,21,27)(H,22,24,25)
Standard InChI Key: IVKIKCNQVOAFIF-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 |
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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: 390.40 | Molecular Weight (Monoisotopic): 390.1440 | AlogP: 2.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 5.79 | CX LogP: 1.63 | CX LogD: 1.62 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.13 |
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):