| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1086427
Max Phase: Preclinical
Molecular Formula: C17H15ClFN3O
Molecular Weight: 331.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12
Standard InChI: InChI=1S/C17H15ClFN3O/c1-2-6-13(23)20-17-12-9-11(10-7-4-3-5-8-10)14(18)15(19)16(12)21-22-17/h3-5,7-9H,2,6H2,1H3,(H2,20,21,22,23)
Standard InChI Key: PREQLWGLUIHGJV-UHFFFAOYSA-N
Associated Targets(Human)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mapt Microtubule-associated protein tau (6 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: Small molecule | 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: 331.78 | Molecular Weight (Monoisotopic): 331.0888 | AlogP: 4.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: 1.06 | CX LogP: 4.67 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.05 |
References
| 1. Lesuisse D, Dutruc-Rosset G, Tiraboschi G, Dreyer MK, Maignan S, Chevalier A, Halley F, Bertrand P, Burgevin MC, Quarteronet D, Rooney T.. (2010) Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2., 20 (6): [PMID:20167481] [10.1016/j.bmcl.2010.01.114] |
Source
Source(1):