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ID: ALA4068096
Max Phase: Preclinical
Molecular Formula: C14H13N3O
Molecular Weight: 239.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c(-c3ccnc(N)c3)c[nH]c12
Standard InChI: InChI=1S/C14H13N3O/c1-18-12-4-2-3-10-11(8-17-14(10)12)9-5-6-16-13(15)7-9/h2-8,17H,1H3,(H2,15,16)
Standard InChI Key: DVWQVRBTJYLYMN-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: 239.28 | Molecular Weight (Monoisotopic): 239.1059 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.93 | 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: 6.49 | CX LogP: 2.11 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: 0.33 |
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):