| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610049
Max Phase: Preclinical
Molecular Formula: C19H20F3N5O4
Molecular Weight: 439.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2cnc3c(NCCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H20F3N5O4/c20-19(21,22)11-3-1-2-10(6-11)4-5-23-16-13-17(25-8-24-16)27(9-26-13)18-15(30)14(29)12(7-28)31-18/h1-3,6,8-9,12,14-15,18,28-30H,4-5,7H2,(H,23,24,25)/t12-,14-,15-,18?/m1/s1
Standard InChI Key: CLSROXFGGUSAJT-PZGKNFOESA-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: 439.39 | Molecular Weight (Monoisotopic): 439.1467 | AlogP: 1.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.76 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: 0.03 |
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):