| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348740
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O
Molecular Weight: 297.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)Nc1nnc(Cl)c2ccccc12
Standard InChI: InChI=1S/C16H12ClN3O/c17-15-12-8-4-5-9-13(12)16(20-19-15)18-14(21)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20,21)
Standard InChI Key: BWKSAYXWQLOPKN-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
Associated Targets(non-human)
Glycogen synthase kinase-3 925 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Casein kinase I isoform alpha 80 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 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: 297.75 | Molecular Weight (Monoisotopic): 297.0669 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: 1.21 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -1.23 |
References
| 1. Elagawany M, Ibrahim MA, Ali Ahmed HE, El-Etrawy ASh, Ghiaty A, Abdel-Samii ZK, El-Feky SA, Bajorath J.. (2013) Design, synthesis, and molecular modelling of pyridazinone and phthalazinone derivatives as protein kinases inhibitors., 23 (7): [PMID:23453843] [10.1016/j.bmcl.2013.02.027] |
Source
Source(1):