| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094920
Max Phase: Preclinical
Molecular Formula: C18H18N8O3
Molecular Weight: 394.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(NCCCc2ccc(C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
Standard InChI: InChI=1S/C18H18N8O3/c19-16-22-17(23-18-21-14(24-26(16)18)13-4-2-10-29-13)20-9-1-3-11-5-7-12(8-6-11)15(27)25-28/h2,4-8,10,28H,1,3,9H2,(H,25,27)(H3,19,20,21,22,23,24)
Standard InChI Key: HDCIDGKVVBLQNA-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: 394.40 | Molecular Weight (Monoisotopic): 394.1502 | AlogP: 1.53 | #Rotatable Bonds: 7 |
| 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: 9.21 | CX Basic pKa: 1.48 | CX LogP: 2.28 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: -1.59 |
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):