| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610812
Max Phase: Preclinical
Molecular Formula: C21H27N5O7
Molecular Weight: 461.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1OC
Standard InChI: InChI=1S/C21H27N5O7/c1-30-12-6-11(7-13(31-2)18(12)32-3)4-5-22-19-15-20(24-9-23-19)26(10-25-15)21-17(29)16(28)14(8-27)33-21/h6-7,9-10,14,16-17,21,27-29H,4-5,8H2,1-3H3,(H,22,23,24)/t14-,16-,17-,21?/m1/s1
Standard InChI Key: JJOLJRMRMXFERM-BROWDQIMSA-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: 461.48 | Molecular Weight (Monoisotopic): 461.1910 | AlogP: 0.12 | #Rotatable Bonds: 9 |
| Polar Surface Area: 153.24 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.74 | CX LogP: -0.25 | CX LogD: -0.25 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: 0.62 |
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):