| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4570031
Max Phase: Preclinical
Molecular Formula: C12H10N6S3
Molecular Weight: 334.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Sc1nnc2c3c4c(sc3n3c(S)nnc3n12)CCCC4
Standard InChI: InChI=1S/C12H10N6S3/c19-11-15-13-8-7-5-3-1-2-4-6(5)21-9(7)18-10(17(8)11)14-16-12(18)20/h1-4H2,(H,15,19)(H,16,20)
Standard InChI Key: VZXKORSAFKZHOE-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: 334.45 | Molecular Weight (Monoisotopic): 334.0129 | AlogP: 2.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 60.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.31 | CX Basic pKa: 0.48 | CX LogP: 2.10 | CX LogD: 1.72 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -2.04 |
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):