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ID: ALA5199428
Max Phase: Preclinical
Molecular Formula: C24H21N7O2
Molecular Weight: 439.48
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccco2)c2cnn(CCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
Standard InChI: InChI=1S/C24H21N7O2/c25-18-4-1-2-5-19(18)28-23(32)16-9-7-15(8-10-16)11-12-31-22-17(14-27-31)21(29-24(26)30-22)20-6-3-13-33-20/h1-10,13-14H,11-12,25H2,(H,28,32)(H2,26,29,30)
Standard InChI Key: BENMZDAJCRYRCC-UHFFFAOYSA-N
Associated Targets(Human)
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA2B Tclin Adenosine A2b receptor (7672 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 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: 439.48 | Molecular Weight (Monoisotopic): 439.1757 | AlogP: 3.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 137.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.30 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.61 |
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):