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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL602314
CHEMBL602314
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18N2OS

Additional synonyms for CHEMBL602314 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NCCc1ccccc1)N2c3ccccc3Sc4ccccc24
Standard InChI InChI=1S/C21H18N2OS/c24-21(22-15-14-16-8-2-1-3-9-16)23-17-10 ...
Download InChI
Standard InChI Key WGZJNOARAAPYBY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL602314

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
346.5 346.114 5.24 3 32.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.63 - 5.01 5.01 3 25 0.7

Structural Alerts

There are no structural alerts for CHEMBL602314

Compound Cross References

ChemSpider ChemSpider:WGZJNOARAAPYBY-UHFFFAOYSA-N
PubChem SID: 17412872

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL602314



BindingDB 50308408
eMolecules 2175783
Mcule MCULE-2023143033
MolPort MolPort-002-224-958
PubChem 704266
ZINC ZINC000000088019

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