| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610298
Max Phase: Preclinical
Molecular Formula: C22H23N5O4
Molecular Weight: 421.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2cnc3c(NCCc4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H23N5O4/c28-10-16-18(29)19(30)22(31-16)27-12-26-17-20(24-11-25-21(17)27)23-8-7-13-5-6-14-3-1-2-4-15(14)9-13/h1-6,9,11-12,16,18-19,22,28-30H,7-8,10H2,(H,23,24,25)/t16-,18-,19-,22?/m1/s1
Standard InChI Key: NTXJYQJDMKXBMU-BEBASYGKSA-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: 421.46 | Molecular Weight (Monoisotopic): 421.1750 | AlogP: 1.25 | #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: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: 0.44 |
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):