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ID: ALA4072506
Max Phase: Preclinical
Molecular Formula: C14H12N4O2
Molecular Weight: 268.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
Standard InChI: InChI=1S/C14H12N4O2/c1-20-14-6-5-13-15-9-12(18(13)17-14)11-4-2-3-10(7-11)8-16-19/h2-9,19H,1H3/b16-8+
Standard InChI Key: UTDNMHFLZJFPPY-LZYBPNLTSA-N
Associated Targets(Human)
CDK2/Cyclin A2 2260 Activities
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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CDK9/cyclin T1 2643 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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SH-SY5Y 11521 Activities
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Associated Targets(non-human)
Dual specificity protein kinase CLK1 404 Activities
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Dual specificity protein kinase CLK2 154 Activities
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Dual specificity protein kinase CLK3 200 Activities
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Dual specificity protein kinase CLK4 157 Activities
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Leishmania amazonensis 3813 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
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Mechanisms of Action
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Properties
| Molecular Weight: 268.28 | Molecular Weight (Monoisotopic): 268.0960 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.89 | CX Basic pKa: 3.44 | CX LogP: 2.38 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: -1.70 |
References
| 1. Bendjeddou LZ, Loaëc N, Villiers B, Prina E, Späth GF, Galons H, Meijer L, Oumata N.. (2017) Exploration of the imidazo[1,2-b]pyridazine scaffold as a protein kinase inhibitor., 125 [PMID:27721154] [10.1016/j.ejmech.2016.09.064] |
Source
Source(1):