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ID: ALA5094087
Max Phase: Preclinical
Molecular Formula: C19H16N8O3
Molecular Weight: 404.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(cnn2CCc2ccc(C(=O)NO)cc2)c2nc(-c3ccco3)nn12
Standard InChI: InChI=1S/C19H16N8O3/c20-19-23-16-13(17-22-15(24-27(17)19)14-2-1-9-30-14)10-21-26(16)8-7-11-3-5-12(6-4-11)18(28)25-29/h1-6,9-10,29H,7-8H2,(H2,20,23)(H,25,28)
Standard InChI Key: MAKQWFNACRCLGJ-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: 404.39 | Molecular Weight (Monoisotopic): 404.1345 | AlogP: 1.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 149.39 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.20 | CX Basic pKa: 1.10 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -1.86 |
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):