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ID: ALA5205560
Max Phase: Preclinical
Molecular Formula: C25H23N7O3
Molecular Weight: 469.51
Associated Items:
ID: ALA5205560
Max Phase: Preclinical
Molecular Formula: C25H23N7O3
Molecular Weight: 469.51
Associated Items:
Canonical SMILES: Nc1nc(-c2ccco2)c2cnn(CCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
Standard InChI: InChI=1S/C25H23N7O3/c26-19-5-1-2-6-20(19)29-24(33)16-8-10-17(11-9-16)34-14-4-12-32-23-18(15-28-32)22(30-25(27)31-23)21-7-3-13-35-21/h1-3,5-11,13,15H,4,12,14,26H2,(H,29,33)(H2,27,30,31)
Standard InChI Key: KQKWUECNIOOYFI-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 469.51 | Molecular Weight (Monoisotopic): 469.1862 | AlogP: 3.97 | #Rotatable Bonds: 8 |
Polar Surface Area: 147.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 2.77 | CX LogD: 2.77 |
Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -1.70 |
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(1):