| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209296
Max Phase: Preclinical
Molecular Formula: C17H14N6O3
Molecular Weight: 350.34
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccco2)c2cnn(Cc3ccc(C(=O)NO)cc3)c2n1
Standard InChI: InChI=1S/C17H14N6O3/c18-17-20-14(13-2-1-7-26-13)12-8-19-23(15(12)21-17)9-10-3-5-11(6-4-10)16(24)22-25/h1-8,25H,9H2,(H,22,24)(H2,18,20,21)
Standard InChI Key: TYDFOPOLZHXGIW-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Histone deacetylase 1 10854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 350.34 | Molecular Weight (Monoisotopic): 350.1127 | AlogP: 1.84 | #Rotatable Bonds: 4 |
| 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: 9.20 | CX Basic pKa: 1.78 | CX LogP: 1.38 | CX LogD: 1.37 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -1.70 |
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):