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ID: ALA4066607
Max Phase: Preclinical
Molecular Formula: C16H11N3
Molecular Weight: 245.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-c3c[nH]c4cnccc34)ccnc2c1
Standard InChI: InChI=1S/C16H11N3/c1-2-4-15-12(3-1)11(6-8-18-15)14-9-19-16-10-17-7-5-13(14)16/h1-10,19H
Standard InChI Key: KQFQQKCOYREPGI-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: 245.29 | Molecular Weight (Monoisotopic): 245.0953 | AlogP: 3.78 | #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: 13.98 | CX Basic pKa: 5.28 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: -0.27 |
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):