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ID: ALA2392368
Max Phase: Preclinical
Molecular Formula: C18H11BrF3N3O2
Molecular Weight: 438.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
Standard InChI: InChI=1S/C18H11BrF3N3O2/c19-12-6-11(18(20,21)22)7-13(8-12)24-17-23-4-3-14(25-17)10-1-2-15-16(5-10)27-9-26-15/h1-8H,9H2,(H,23,24,25)
Standard InChI Key: GIQDYWGEMOCDSN-UHFFFAOYSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
Dual specificity protein kinase CLK2 3942 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Dual specificity protein kinase CLK4 4053 Activities
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Dual specificty protein kinase CLK1 2189 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: 438.20 | Molecular Weight (Monoisotopic): 436.9987 | AlogP: 5.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.55 | CX Basic pKa: 1.92 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.21 |
References
| 1. Coombs TC, Tanega C, Shen M, Wang JL, Auld DS, Gerritz SW, Schoenen FJ, Thomas CJ, Aubé J.. (2013) Small-molecule pyrimidine inhibitors of the cdc2-like (Clk) and dual specificity tyrosine phosphorylation-regulated (Dyrk) kinases: development of chemical probe ML315., 23 (12): [PMID:23642479] [10.1016/j.bmcl.2013.02.096] |
Source
Source(1):