| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585480
Max Phase: Preclinical
Molecular Formula: C25H24N2O4S
Molecular Weight: 448.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)c3ccccc3)sc21
Standard InChI: InChI=1S/C25H24N2O4S/c1-17-20-23(29)26(14-13-18-9-5-3-6-10-18)25(30)27(15-16-31-2)24(20)32-22(17)21(28)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3
Standard InChI Key: PZZDIFKUMCOSHT-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2b receptor 7672 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 448.54 | Molecular Weight (Monoisotopic): 448.1457 | AlogP: 3.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.34 |
References
| 1. Härter M, Kalthof B, Delbeck M, Lustig K, Gerisch M, Schulz S, Kast R, Meibom D, Lindner N.. (2019) Novel non-xanthine antagonist of the A2B adenosine receptor: From HTS hit to lead structure., 163 [PMID:30576906] [10.1016/j.ejmech.2018.11.045] |
Source
Source(1):