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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL515715
CHEMBL515715
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H16N2O3S

Additional synonyms for CHEMBL515715 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3Sc4ccccc4C3=O)C#N
Standard InChI InChI=1S/C19H16N2O3S/c1-19(2)17(22)16(13-9-11(10-20)7-8-14(1 ...
Download InChI
Standard InChI Key GJQJTYIOQHZRSN-SJORKVTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL515715

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
352.4 352.0882 2.95 1 98.86 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
13.1 - 3.89 3.89 2 25 0.8

Structural Alerts

There are 3 structural alerts for CHEMBL515715. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GJQJTYIOQHZRSN-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL515715



BindingDB 50247815
PubChem 44564386
SureChEMBL SCHEMBL10265409
ZINC ZINC000040403149

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