| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282515
Max Phase: Preclinical
Molecular Formula: C19H15F3N6O2
Molecular Weight: 416.36
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3nccn3c(Nc3ccc(C(F)(F)F)cn3)n2)c(OC)n1
Standard InChI: InChI=1S/C19H15F3N6O2/c1-29-16-6-4-12(17(27-16)30-2)13-9-15-23-7-8-28(15)18(25-13)26-14-5-3-11(10-24-14)19(20,21)22/h3-10H,1-2H3,(H,24,25,26)
Standard InChI Key: QORBZNDVMXQNPG-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: 416.36 | Molecular Weight (Monoisotopic): 416.1209 | AlogP: 3.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: 5.75 | CX LogP: 3.63 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.71 |
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):