| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283398
Max Phase: Preclinical
Molecular Formula: C25H35N7O2
Molecular Weight: 465.60
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)Cc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
Standard InChI: InChI=1S/C25H35N7O2/c1-32(2)13-7-12-26-21(33)15-19-10-6-11-20(14-19)29-25-30-23-22(27-17-28-23)24(31-25)34-16-18-8-4-3-5-9-18/h6,10-11,14,17-18H,3-5,7-9,12-13,15-16H2,1-2H3,(H,26,33)(H2,27,28,29,30,31)
Standard InChI Key: RDAXOPGNTONHMU-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase NEK2 3514 Activities
Cyclin-dependent kinase 2 9050 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 465.60 | Molecular Weight (Monoisotopic): 465.2852 | AlogP: 3.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 108.06 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.79 | CX Basic pKa: 9.46 | CX LogP: 2.75 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.15 |
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):