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ID: ALA5090390
Max Phase: Preclinical
Molecular Formula: C15H16N8O3
Molecular Weight: 356.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(cnn2CCCCC(=O)NO)c2nc(-c3ccco3)nn12
Standard InChI: InChI=1S/C15H16N8O3/c16-15-19-13-9(8-17-22(13)6-2-1-5-11(24)21-25)14-18-12(20-23(14)15)10-4-3-7-26-10/h3-4,7-8,25H,1-2,5-6H2,(H2,16,19)(H,21,24)
Standard InChI Key: FAZBEZDKEBAKNB-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: 356.35 | Molecular Weight (Monoisotopic): 356.1345 | AlogP: 0.99 | #Rotatable Bonds: 6 |
| 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: 0.70 | CX LogD: 0.69 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.26 | Np Likeness Score: -1.93 |
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):