| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4098505
Max Phase: Preclinical
Molecular Formula: C12H8FN3
Molecular Weight: 213.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cc(-c2c[nH]c3cnccc23)ccn1
Standard InChI: InChI=1S/C12H8FN3/c13-12-5-8(1-4-15-12)10-6-16-11-7-14-3-2-9(10)11/h1-7,16H
Standard InChI Key: JWPRBWJPSBXQOO-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor of activated T-cells cytoplasmic 1 86 Activities
Glycogen synthase kinase-3 beta 11785 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 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: 213.22 | Molecular Weight (Monoisotopic): 213.0702 | AlogP: 2.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 5.25 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.61 |
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):