| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5093149
Max Phase: Preclinical
Molecular Formula: C26H29N9O4
Molecular Weight: 531.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(cnn2CCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c2nc(-c3ccco3)nn12
Standard InChI: InChI=1S/C26H29N9O4/c27-26-31-24-19(25-30-23(32-35(25)26)20-6-5-15-39-20)16-28-34(24)14-13-17-9-11-18(12-10-17)29-21(36)7-3-1-2-4-8-22(37)33-38/h5-6,9-12,15-16,38H,1-4,7-8,13-14H2,(H2,27,31)(H,29,36)(H,33,37)
Standard InChI Key: GDORGFVYOGNYSG-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: 531.58 | Molecular Weight (Monoisotopic): 531.2343 | AlogP: 3.34 | #Rotatable Bonds: 12 |
| Polar Surface Area: 178.49 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 1.05 | CX LogP: 3.10 | CX LogD: 3.09 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.11 | Np Likeness Score: -1.54 |
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):