| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610811
Max Phase: Preclinical
Molecular Formula: C18H21N5O4
Molecular Weight: 371.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1
Standard InChI: InChI=1S/C18H21N5O4/c1-9-3-4-11(10(2)5-9)22-16-13-17(20-7-19-16)23(8-21-13)18-15(26)14(25)12(6-24)27-18/h3-5,7-8,12,14-15,18,24-26H,6H2,1-2H3,(H,19,20,22)/t12-,14-,15-,18?/m1/s1
Standard InChI Key: APQIAUXRPNCQAC-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: 371.40 | Molecular Weight (Monoisotopic): 371.1594 | AlogP: 0.80 | #Rotatable Bonds: 4 |
| 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: 2.59 | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: 0.06 |
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):