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ID: ALA4090889
Max Phase: Preclinical
Molecular Formula: C13H12N4O
Molecular Weight: 240.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c(-c3ccnc(N)n3)c[nH]c12
Standard InChI: InChI=1S/C13H12N4O/c1-18-11-4-2-3-8-9(7-16-12(8)11)10-5-6-15-13(14)17-10/h2-7,16H,1H3,(H2,14,15,17)
Standard InChI Key: PPXXYXMSXHLWHA-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: 240.27 | Molecular Weight (Monoisotopic): 240.1011 | AlogP: 2.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 3.83 | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -0.35 |
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):