| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA220445
Max Phase: Preclinical
Molecular Formula: C11H12N4S
Molecular Weight: 232.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1nc(N)nc(-c2ccccc2)n1
Standard InChI: InChI=1S/C11H12N4S/c1-2-16-11-14-9(13-10(12)15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,15)
Standard InChI Key: UMHVGNHYSDRNNN-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A1 receptor 17603 Activities
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Adenosine receptors; A1 & A2a 250 Activities
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Adenosine A2 receptor 1064 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 232.31 | Molecular Weight (Monoisotopic): 232.0783 | AlogP: 2.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -1.76 |
References
| 1. Richardson CM, Gillespie RJ, Williamson DS, Jordan AM, Fink A, Knight AR, Sellwood DM, Misra A.. (2006) Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches., 16 (23): [PMID:16971117] [10.1016/j.bmcl.2006.08.116] |
Source
Source(1):