| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279771
Max Phase: Preclinical
Molecular Formula: C20H16F3N5O2
Molecular Weight: 415.38
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3nccn3c(Nc3ccc(C(F)(F)F)cn3)n2)cc1OC
Standard InChI: InChI=1S/C20H16F3N5O2/c1-29-15-5-3-12(9-16(15)30-2)14-10-18-24-7-8-28(18)19(26-14)27-17-6-4-13(11-25-17)20(21,22)23/h3-11H,1-2H3,(H,25,26,27)
Standard InChI Key: ZJPPGMMZDPMRIW-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: 415.38 | Molecular Weight (Monoisotopic): 415.1256 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.57 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 5.79 | CX LogP: 3.66 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.44 |
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):