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ID: ALA5208818
Max Phase: Preclinical
Molecular Formula: C19H16N6O3
Molecular Weight: 376.38
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccco2)c2cnn(Cc3cccc(/C=C/C(=O)NO)c3)c2n1
Standard InChI: InChI=1S/C19H16N6O3/c20-19-22-17(15-5-2-8-28-15)14-10-21-25(18(14)23-19)11-13-4-1-3-12(9-13)6-7-16(26)24-27/h1-10,27H,11H2,(H,24,26)(H2,20,22,23)/b7-6+
Standard InChI Key: SZNUGYXIXXNAOC-VOTSOKGWSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Histone deacetylase 1 10854 Activities
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Associated Targets(non-human)
MC-38 857 Activities
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CT26 928 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 376.38 | Molecular Weight (Monoisotopic): 376.1284 | AlogP: 2.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: 1.78 | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: -1.27 |
References
| 1. Zhang J, Luo Z, Duan W, Yang K, Ling L, Yan W, Liu R, Wüthrich K, Jiang H, Xie C, Cheng J.. (2022) Dual-acting antitumor agents targeting the A2A adenosine receptor and histone deacetylases: Design and synthesis of 4-(furan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine derivatives., 236 [PMID:35390714] [10.1016/j.ejmech.2022.114326] |
Source
Source(1):