| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA607684
Max Phase: Preclinical
Molecular Formula: C17H20N6O4
Molecular Weight: 372.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2cnc3c(NCCc4ccccn4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H20N6O4/c24-7-11-13(25)14(26)17(27-11)23-9-22-12-15(20-8-21-16(12)23)19-6-4-10-3-1-2-5-18-10/h1-3,5,8-9,11,13-14,17,24-26H,4,6-7H2,(H,19,20,21)/t11-,13-,14-,17?/m1/s1
Standard InChI Key: PUDADMJNHVWEPI-IKYDMHQPSA-N
Associated Targets(Human)
Adenosine A2 receptor 1064 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: 372.39 | Molecular Weight (Monoisotopic): 372.1546 | AlogP: -0.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 138.44 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 5.41 | CX LogP: -0.96 | CX LogD: -0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: 0.07 |
References
| 1. Kusachi S, Thompson RD, Yamada N, Daly DT, Olsson RA.. (1986) Dog coronary artery adenosine receptor: structure of the N6-aryl subregion., 29 (6): [PMID:3012086] [10.1021/jm00156a016] |
Source
Source(1):