| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4460655
Max Phase: Preclinical
Molecular Formula: C15H14N6S
Molecular Weight: 310.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1nc2c(cnn2-c2ccccc2)c2n[nH]c(=S)n12
Standard InChI: InChI=1S/C15H14N6S/c1-2-6-12-17-13-11(14-18-19-15(22)20(12)14)9-16-21(13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,19,22)
Standard InChI Key: HILKPCGGLQPFLR-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 |
|---|
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: 310.39 | Molecular Weight (Monoisotopic): 310.1001 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -2.18 |
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):