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ID: ALA4079343
Max Phase: Preclinical
Molecular Formula: C21H27N5O3
Molecular Weight: 397.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
Standard InChI: InChI=1S/C21H27N5O3/c1-3-16(12-27)23-19-8-9-20-22-11-18(26(20)25-19)14-6-5-7-15(10-14)21(29)24-17(4-2)13-28/h5-11,16-17,27-28H,3-4,12-13H2,1-2H3,(H,23,25)(H,24,29)/t16-,17+/m1/s1
Standard InChI Key: KCXBBJNHGRCSQQ-SJORKVTESA-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: 397.48 | Molecular Weight (Monoisotopic): 397.2114 | AlogP: 2.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.01 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.26 |
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):