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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420389
CHEMBL2420389
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H16N2O3S

Additional synonyms for CHEMBL2420389 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1sccc1NC(=O)CN(C)c2ccccc2
Standard InChI InChI=1S/C15H16N2O3S/c1-17(11-6-4-3-5-7-11)10-13(18)16-12-8- ...
Download InChI
Standard InChI Key JTGAINHBUUPCNG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420389

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
304.4 304.0882 2.61 5 58.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.52 3.27 3.67 3.67 2 21 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL2420389. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JTGAINHBUUPCNG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420389



BindingDB 50439368
Mcule MCULE-1776033651
PubChem 24564884

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