ID: ALA4448716
Chembl Id: CHEMBL4448716
PubChem CID: 3582931
Max Phase: Preclinical
Molecular Formula: C15H11N3O2S
Molecular Weight: 297.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Oc1csc2nc(C)n3c4ccccc4nc3c12
Standard InChI: InChI=1S/C15H11N3O2S/c1-8-16-15-13(12(7-21-15)20-9(2)19)14-17-10-5-3-4-6-11(10)18(8)14/h3-7H,1-2H3
Standard InChI Key: XOVQRZQBSYRTTA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 297.34 | Molecular Weight (Monoisotopic): 297.0572 | AlogP: 3.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.82 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: -1.29 |
| 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] |
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