| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610050
Max Phase: Preclinical
Molecular Formula: C15H19N7O4
Molecular Weight: 361.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2cnc3c(NCCc4c[nH]cn4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H19N7O4/c23-4-9-11(24)12(25)15(26-9)22-7-21-10-13(19-6-20-14(10)22)17-2-1-8-3-16-5-18-8/h3,5-7,9,11-12,15,23-25H,1-2,4H2,(H,16,18)(H,17,19,20)/t9-,11-,12-,15?/m1/s1
Standard InChI Key: FSHTYAMZKGATIU-FJFSNTMWSA-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: 361.36 | Molecular Weight (Monoisotopic): 361.1499 | AlogP: -1.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.23 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 6.70 | CX LogP: -1.86 | CX LogD: -1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 0.56 |
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):