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ID: ALA5092198
Max Phase: Preclinical
Molecular Formula: C17H20N8O3
Molecular Weight: 384.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(cnn2CCCCCCC(=O)NO)c2nc(-c3ccco3)nn12
Standard InChI: InChI=1S/C17H20N8O3/c18-17-21-15-11(16-20-14(22-25(16)17)12-6-5-9-28-12)10-19-24(15)8-4-2-1-3-7-13(26)23-27/h5-6,9-10,27H,1-4,7-8H2,(H2,18,21)(H,23,26)
Standard InChI Key: HHKAELVQDULMKP-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: 384.40 | Molecular Weight (Monoisotopic): 384.1658 | AlogP: 1.77 | #Rotatable Bonds: 8 |
| 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: 8.91 | CX Basic pKa: 1.05 | CX LogP: 1.54 | CX LogD: 1.53 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: -1.76 |
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):