| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090592
Max Phase: Preclinical
Molecular Formula: C22H21N9O3
Molecular Weight: 459.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(cnn2CCN2CCc3ccc(C(=O)NO)cc3C2)c2nc(-c3ccco3)nn12
Standard InChI: InChI=1S/C22H21N9O3/c23-22-26-19-16(20-25-18(27-31(20)22)17-2-1-9-34-17)11-24-30(19)8-7-29-6-5-13-3-4-14(21(32)28-33)10-15(13)12-29/h1-4,9-11,33H,5-8,12H2,(H2,23,26)(H,28,32)
Standard InChI Key: ZUIXKIVDGVFYKM-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: 459.47 | Molecular Weight (Monoisotopic): 459.1767 | AlogP: 1.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 152.63 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.20 | CX Basic pKa: 7.43 | CX LogP: 1.49 | CX LogD: 1.29 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -1.88 |
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):