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ID: ALA5195323
Max Phase: Preclinical
Molecular Formula: C23H27N7O4
Molecular Weight: 465.51
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccco2)c2cnn(Cc3ccc(N)c(OCCCCCCC(=O)NO)c3)c2n1
Standard InChI: InChI=1S/C23H27N7O4/c24-17-9-8-15(12-19(17)34-10-4-2-1-3-7-20(31)29-32)14-30-22-16(13-26-30)21(27-23(25)28-22)18-6-5-11-33-18/h5-6,8-9,11-13,32H,1-4,7,10,14,24H2,(H,29,31)(H2,25,27,28)
Standard InChI Key: NJQFOUVHOGXLPQ-UHFFFAOYSA-N
Associated Targets(Human)
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
HDAC1 Tclin 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: 465.51 | Molecular Weight (Monoisotopic): 465.2125 | AlogP: 3.13 | #Rotatable Bonds: 11 |
| Polar Surface Area: 167.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 4.39 | CX LogP: 2.07 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.11 | Np Likeness Score: -1.23 |
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):