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ID: ALA5171672
Max Phase: Preclinical
Molecular Formula: C23H27N7O4
Molecular Weight: 465.51
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCCC(=O)NO)n2)o1
Standard InChI: InChI=1S/C23H27N7O4/c1-15-10-11-18(34-15)21-17-13-25-30(22(17)28-23(24)27-21)14-16-7-6-9-20(26-16)33-12-5-3-2-4-8-19(31)29-32/h6-7,9-11,13,32H,2-5,8,12,14H2,1H3,(H,29,31)(H2,24,27,28)
Standard InChI Key: ZRDDVKHINJTHNY-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: 3.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 154.21 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 3.39 | CX LogP: 2.56 | CX LogD: 2.55 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -1.32 |
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):