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ID: ALA3936539
Max Phase: Preclinical
Molecular Formula: C14H10IN3O2
Molecular Weight: 379.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc(-c2cn3cc(I)ccc3n2)ccc1O
Standard InChI: InChI=1S/C14H10IN3O2/c15-9-2-4-13-17-11(7-18(13)6-9)8-1-3-12(19)10(5-8)14(16)20/h1-7,19H,(H2,16,20)
Standard InChI Key: QKFQJTRABAAEKS-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Glycogen synthase kinase-3 736 Activities
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Casein kinase I delta/epsilon 43 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: 379.16 | Molecular Weight (Monoisotopic): 378.9818 | AlogP: 2.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.73 | CX Basic pKa: 5.32 | CX LogP: 2.92 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.61 |
References
| 1. Lawson M, Rodrigo J, Baratte B, Robert T, Delehouzé C, Lozach O, Ruchaud S, Bach S, Brion JD, Alami M, Hamze A.. (2016) Synthesis, biological evaluation and molecular modeling studies of imidazo[1,2-a]pyridines derivatives as protein kinase inhibitors., 123 [PMID:27474927] [10.1016/j.ejmech.2016.07.040] |
Source
Source(1):