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ID: ALA2392367
Max Phase: Preclinical
Molecular Formula: C18H13Cl2N5
Molecular Weight: 370.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)cc1Cl
Standard InChI: InChI=1S/C18H13Cl2N5/c19-14-4-1-11(7-15(14)20)9-22-18-21-6-5-16(24-18)12-2-3-13-10-23-25-17(13)8-12/h1-8,10H,9H2,(H,23,25)(H,21,22,24)
Standard InChI Key: DKKAPUBGRWMMGK-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK4 4053 Activities
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 protein kinase CLK2 3942 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
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Mechanisms of Action
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Properties
| Molecular Weight: 370.24 | Molecular Weight (Monoisotopic): 369.0548 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 3.81 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.82 |
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):