| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4103831
Max Phase: Preclinical
Molecular Formula: C14H10F3N3
Molecular Weight: 277.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(-c2c[nH]c3cc(C(F)(F)F)ccc23)ccn1
Standard InChI: InChI=1S/C14H10F3N3/c15-14(16,17)9-1-2-10-11(7-20-12(10)6-9)8-3-4-19-13(18)5-8/h1-7,20H,(H2,18,19)
Standard InChI Key: NPPYMINKJWTKBH-UHFFFAOYSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 beta 11785 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Nuclear factor of activated T-cells cytoplasmic 1 86 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: 277.25 | Molecular Weight (Monoisotopic): 277.0827 | AlogP: 3.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.70 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: 3.14 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -0.19 |
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):