| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4545415
Max Phase: Preclinical
Molecular Formula: C17H11ClN4O
Molecular Weight: 322.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccccc2)nc2oc(-c3ccc(Cl)cc3)nc12
Standard InChI: InChI=1S/C17H11ClN4O/c18-12-8-6-11(7-9-12)16-20-13-14(19)21-15(22-17(13)23-16)10-4-2-1-3-5-10/h1-9H,(H2,19,21,22)
Standard InChI Key: JPABNVCKPPKKBN-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: 322.75 | Molecular Weight (Monoisotopic): 322.0621 | AlogP: 4.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.17 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.12 |
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):