| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585015
Max Phase: Preclinical
Molecular Formula: C12H16N2O3S
Molecular Weight: 268.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c2c(C)csc2n(CCOC)c1=O
Standard InChI: InChI=1S/C12H16N2O3S/c1-4-13-10(15)9-8(2)7-18-11(9)14(12(13)16)5-6-17-3/h7H,4-6H2,1-3H3
Standard InChI Key: GQKSFVDZUUBVNU-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: 268.34 | Molecular Weight (Monoisotopic): 268.0882 | AlogP: 1.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -1.85 |
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):