| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4095674
Max Phase: Preclinical
Molecular Formula: C19H22N4O
Molecular Weight: 322.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(-c2cn(CCCN3CCOCC3)c3cnccc23)ccn1
Standard InChI: InChI=1S/C19H22N4O/c1(8-22-10-12-24-13-11-22)9-23-15-18(16-2-5-20-6-3-16)17-4-7-21-14-19(17)23/h2-7,14-15H,1,8-13H2
Standard InChI Key: MQUXYZGRXPUJHZ-UHFFFAOYSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
Nuclear factor of activated T-cells cytoplasmic 1 86 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glycogen synthase kinase-3 beta 11785 Activities
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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 |
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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: 322.41 | Molecular Weight (Monoisotopic): 322.1794 | AlogP: 2.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.85 | CX LogP: 1.37 | CX LogD: 0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.34 |
References
| 1. Shaw SJ, Goff DA, Lin N, Singh R, Li W, McLaughlin J, Baltgalvis KA, Payan DG, Kinsella TM.. (2017) Developing DYRK inhibitors derived from the meridianins as a means of increasing levels of NFAT in the nucleus., 27 (11): [PMID:28408219] [10.1016/j.bmcl.2017.03.037] |
Source
Source(1):