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ID: ALA4087456
Max Phase: Preclinical
Molecular Formula: C13H9F3N4
Molecular Weight: 278.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nccc(-c2c[nH]c3cc(C(F)(F)F)ccc23)n1
Standard InChI: InChI=1S/C13H9F3N4/c14-13(15,16)7-1-2-8-9(6-19-11(8)5-7)10-3-4-18-12(17)20-10/h1-6,19H,(H2,17,18,20)
Standard InChI Key: GCGXHAKRBPWATQ-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: 278.24 | Molecular Weight (Monoisotopic): 278.0779 | AlogP: 3.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.75 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -0.81 |
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):