| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4524434
Max Phase: Preclinical
Molecular Formula: C17H9ClN4S2
Molecular Weight: 368.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Sc1nnc2c3c(nc(-c4ccccc4Cl)n12)sc1ccccc13
Standard InChI: InChI=1S/C17H9ClN4S2/c18-11-7-3-1-5-9(11)14-19-16-13(15-20-21-17(23)22(14)15)10-6-2-4-8-12(10)24-16/h1-8H,(H,21,23)
Standard InChI Key: HTIGLPOMZQFZIR-UHFFFAOYSA-N
Associated Targets(Human)
ADK Tchem Adenosine kinase (1481 Activities)
Associated Targets(non-human)
Adora1 Adenosine A1 receptor (6163 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 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 |
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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: 368.87 | Molecular Weight (Monoisotopic): 367.9957 | AlogP: 5.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.66 | CX Basic pKa: 0.46 | CX LogP: 4.35 | CX LogD: 4.16 |
| Aromatic Rings: 5 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -2.00 |
References
| 1. 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):