| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090351
Max Phase: Preclinical
Molecular Formula: C15H20N8O3
Molecular Weight: 360.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(NCCCCCCC(=O)NO)nc2nc(-c3ccco3)nn12
Standard InChI: InChI=1S/C15H20N8O3/c16-13-19-14(17-8-4-2-1-3-7-11(24)22-25)20-15-18-12(21-23(13)15)10-6-5-9-26-10/h5-6,9,25H,1-4,7-8H2,(H,22,24)(H3,16,17,18,19,20,21)
Standard InChI Key: IBKFDNLDJJYCFV-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 1 10854 Activities
Histone deacetylase 6 20808 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A2a receptor 16305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
CT26 928 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MC-38 857 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 360.38 | Molecular Weight (Monoisotopic): 360.1658 | AlogP: 1.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 156.49 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 1.48 | CX LogP: 1.54 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.25 | Np Likeness Score: -1.46 |
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):