| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589448
Max Phase: Preclinical
Molecular Formula: C17H16F3N3O2S
Molecular Weight: 383.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1csc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F
Standard InChI: InChI=1S/C17H16F3N3O2S/c1-11-10-26-15-13(11)14(24)22(7-4-12-3-2-6-21-9-12)16(25)23(15)8-5-17(18,19)20/h2-3,6,9-10H,4-5,7-8H2,1H3
Standard InChI Key: MDBTWNXPDIIYLG-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: 383.39 | Molecular Weight (Monoisotopic): 383.0915 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.89 | 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: 4.93 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.52 |
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):