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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL422477
CHEMBL422477
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14N2OS

Additional synonyms for CHEMBL422477 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccccc1c2ccsc2)C3=NCCN3
Standard InChI InChI=1S/C14H14N2OS/c1-2-4-13(17-9-14-15-6-7-16-14)12(3-1)11 ...
Download InChI
Standard InChI Key IVWFVGKPGDSCOS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL422477

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
258.4 258.0827 2.8 4 33.62 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.82 2.86 1 2 18 0.91

Structural Alerts

There are no structural alerts for CHEMBL422477

Compound Cross References

ChemSpider ChemSpider:IVWFVGKPGDSCOS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL422477



BindingDB 50000210
Nikkaji J1.693.299J
PubChem 44362146
ZINC ZINC000013437835

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IVWFVGKPGDSCOS-UHFFFAOYSA-N spacer
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