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ID: ALA4074499
Max Phase: Preclinical
Molecular Formula: C20H16ClN5O
Molecular Weight: 377.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
Standard InChI: InChI=1S/C20H16ClN5O/c1-13(27)23-16-6-3-7-17(11-16)24-19-8-9-20-22-12-18(26(20)25-19)14-4-2-5-15(21)10-14/h2-12H,1H3,(H,23,27)(H,24,25)
Standard InChI Key: AINKQRBPBUTJRM-UHFFFAOYSA-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: 377.84 | Molecular Weight (Monoisotopic): 377.1043 | AlogP: 4.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.83 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.98 |
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):