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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL402733
CHEMBL402733
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13N3OS

Additional synonyms for CHEMBL402733 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)c1cc2c(nc(C)cn2c1)C#Cc3ccsc3
Standard InChI InChI=1S/C16H13N3OS/c1-11-8-19-9-13(16(20)17-2)7-15(19)14(18 ...
Download InChI
Standard InChI Key INUWCYRXEFNQIP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL402733

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
295.4 295.0779 2.46 1 46.4 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.49 4.07 1.83 1.82 3 21 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL402733. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:INUWCYRXEFNQIP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL402733



BindingDB 50411846
PubChem 44453023
ZINC ZINC000029125211

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