| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA25810
Max Phase: Preclinical
Molecular Formula: C17H16N4O4
Molecular Weight: 340.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2cc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)oc12
Standard InChI: InChI=1S/C17H16N4O4/c1-19-12-15(20(2)17(23)21(3)16(12)22)18-14(19)11-8-9-6-5-7-10(24-4)13(9)25-11/h5-8H,1-4H3
Standard InChI Key: VDBUGTTYXBCZTF-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2 receptor 1828 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 340.34 | Molecular Weight (Monoisotopic): 340.1172 | AlogP: 1.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -0.71 |
References
| 1. Jacobson KA, Gallo-Rodriguez C, Melman N, Fischer B, Maillard M, van Bergen A, van Galen PJ, Karton Y.. (1993) Structure-activity relationships of 8-styrylxanthines as A2-selective adenosine antagonists., 36 (10): [PMID:8496902] [10.1021/jm00062a005] |
Source
Source(1):