| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460819
Max Phase: Preclinical
Molecular Formula: C19H19N5S2
Molecular Weight: 381.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CCc2sc3nc(NCc4ccccc4)n4c(S)nnc4c3c2C1
Standard InChI: InChI=1S/C19H19N5S2/c1-11-7-8-14-13(9-11)15-16-22-23-19(25)24(16)18(21-17(15)26-14)20-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,20,21)(H,23,25)
Standard InChI Key: GNLUOWXNFVZWKB-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 |
|---|
Adora2a Adenosine A2a receptor (3360 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 381.53 | Molecular Weight (Monoisotopic): 381.1082 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: 0.63 | CX LogP: 4.37 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.95 |
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):