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ID: ALA5090973
Max Phase: Preclinical
Molecular Formula: C23H21N9O2
Molecular Weight: 455.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
Standard InChI: InChI=1S/C23H21N9O2/c24-16-4-1-2-5-17(16)27-20(33)15-9-7-14(8-10-15)11-12-26-22-29-21(25)32-23(30-22)28-19(31-32)18-6-3-13-34-18/h1-10,13H,11-12,24H2,(H,27,33)(H3,25,26,28,29,30,31)
Standard InChI Key: AUEMIAAGFHBEHB-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 1 10854 Activities
Histone deacetylase 6 20808 Activities
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Adenosine A2a receptor 16305 Activities
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Associated Targets(non-human)
CT26 928 Activities
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MC-38 857 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 455.48 | Molecular Weight (Monoisotopic): 455.1818 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 162.28 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.29 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.65 |
References
| 1. Yan W, Ling L, Wu Y, Yang K, Liu R, Zhang J, Zhao S, Zhong G, Zhao S, Jiang H, Xie C, Cheng J.. (2021) Structure-Based Design of Dual-Acting Compounds Targeting Adenosine A2A Receptor and Histone Deacetylase as Novel Tumor Immunotherapeutic Agents., 64 (22.0): [PMID:34783558] [10.1021/acs.jmedchem.1c01155] |
Source
Source(1):