| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4071013
Max Phase: Preclinical
Molecular Formula: C18H20ClN5O
Molecular Weight: 357.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
Standard InChI: InChI=1S/C18H20ClN5O/c19-15-3-1-2-14(12-15)16-13-20-17-4-5-18(21-24(16)17)23-8-6-22(7-9-23)10-11-25/h1-5,12-13,25H,6-11H2
Standard InChI Key: GVANUSPDJMCBIK-UHFFFAOYSA-N
Associated Targets(Human)
CDK2/Cyclin A2 2260 Activities
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK9/cyclin T1 2643 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SH-SY5Y 11521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Dual specificity protein kinase CLK1 404 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity protein kinase CLK2 154 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity protein kinase CLK3 200 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity protein kinase CLK4 157 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania amazonensis 3813 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: 357.85 | Molecular Weight (Monoisotopic): 357.1356 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 2.68 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -2.17 |
References
| 1. Bendjeddou LZ, Loaëc N, Villiers B, Prina E, Späth GF, Galons H, Meijer L, Oumata N.. (2017) Exploration of the imidazo[1,2-b]pyridazine scaffold as a protein kinase inhibitor., 125 [PMID:27721154] [10.1016/j.ejmech.2016.09.064] |
Source
Source(1):