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ID: ALA4092673
Max Phase: Preclinical
Molecular Formula: C20H23N5O3
Molecular Weight: 381.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
Standard InChI: InChI=1S/C20H23N5O3/c1-4-17(12-26)24(14(3)28)20-9-8-19-21-11-18(25(19)23-20)15-6-5-7-16(10-15)22-13(2)27/h5-11,17,26H,4,12H2,1-3H3,(H,22,27)/t17-/m0/s1
Standard InChI Key: YELPLVUUDHOICI-KRWDZBQOSA-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
| 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: 381.44 | Molecular Weight (Monoisotopic): 381.1801 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.06 | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.61 |
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):