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ID: ALA2392238
Max Phase: Preclinical
Molecular Formula: C18H16N4O2
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
Standard InChI: InChI=1S/C18H16N4O2/c1-12-2-3-13(9-20-12)10-21-17-6-7-19-18(22-17)14-4-5-15-16(8-14)24-11-23-15/h2-9H,10-11H2,1H3,(H,19,21,22)
Standard InChI Key: VXMUTYPDEHYHOO-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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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: 320.35 | Molecular Weight (Monoisotopic): 320.1273 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.84 | CX LogP: 2.96 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.33 |
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):