The store will not work correctly when cookies are disabled.
SID22412084
ID: ALA1417979
Chembl Id: CHEMBL1417979
Cas Number: 724745-48-6
PubChem CID: 852941
Max Phase: Preclinical
Molecular Formula: C13H11N3OS
Molecular Weight: 257.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1cc2c(O)nc(-c3ccncc3)nc2s1
Standard InChI: InChI=1S/C13H11N3OS/c1-2-9-7-10-12(17)15-11(16-13(10)18-9)8-3-5-14-6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
Standard InChI Key: CQNHHXUEBNQNGZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Calculated Properties
| Molecular Weight: 257.32 | Molecular Weight (Monoisotopic): 257.0623 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.27 | CX Basic pKa: 3.22 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
| 2. Ranganathan A, Stoddart LA, Hill SJ, Carlsson J.. (2015) Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models., 58 (24): [PMID:26592528] [10.1021/acs.jmedchem.5b01120] |
