| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA494210
Max Phase: Preclinical
Molecular Formula: C17H14N4S2
Molecular Weight: 338.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=c1[nH]nc2c3c4c(sc3nc(-c3ccccc3)n12)CCCC4
Standard InChI: InChI=1S/C17H14N4S2/c22-17-20-19-15-13-11-8-4-5-9-12(11)23-16(13)18-14(21(15)17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,22)
Standard InChI Key: PQXOHDIQJFCWFC-UHFFFAOYSA-N
Associated Targets(Human)
ADK Tchem Adenosine kinase (1481 Activities)
Associated Targets(non-human)
Adora1 Adenosine A1 receptor (6163 Activities)
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Adora2a Adenosine A2a receptor (3360 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 338.46 | Molecular Weight (Monoisotopic): 338.0660 | AlogP: 4.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.54 | CX Basic pKa: | CX LogP: 5.52 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -2.12 |
References
| 1. Raghu Prasad M, Raghuram Rao A, Shanthan Rao P, Rajan KS, Meena S, Madhavi K.. (2008) Synthesis and adenosine receptor binding studies of some novel triazolothienopyrimidines., 43 (3): [PMID:17602796] [10.1016/j.ejmech.2007.05.001] |
| 2. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE.. (2016) Focused screening to identify new adenosine kinase inhibitors., 24 (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026] |
Source
Source(1):