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ID: ALA4445820
Max Phase: Preclinical
Molecular Formula: C9H7N5S
Molecular Weight: 217.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c3ccccc3[nH]c(=S)n2n1
Standard InChI: InChI=1S/C9H7N5S/c10-8-12-7-5-3-1-2-4-6(5)11-9(15)14(7)13-8/h1-4H,(H2,10,13)(H,11,15)
Standard InChI Key: KDMAATNMAUOLFS-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)
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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: 217.26 | Molecular Weight (Monoisotopic): 217.0422 | AlogP: 1.52 | #Rotatable Bonds: 0 |
| Polar Surface Area: 72.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.01 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: -1.63 |
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):