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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL193646
CHEMBL193646
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H20N2

Additional synonyms for CHEMBL193646 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(CNCc1ccccc1)NCc2ccccc2
Standard InChI InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2 ...
Download InChI
Standard InChI Key JUHORIMYRDESRB-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL193646

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
240.3 240.1626 2.55 7 24.06 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.15 2.05 .3 2 18 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL193646. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JUHORIMYRDESRB-UHFFFAOYSA-N
PubChem SID: 29217980 SID: 50111745
Wikipedia Benzathine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL193646



ACToR 122-75-8 140-28-3
ChEBI 51344
eMolecules 537249
EPA CompTox Dashboard DTXSID4048359
FDA SRS C659VZ7P7T
IBM Patent System 56B8D6AE6C7404274670609FBFCD8B2C
Mcule MCULE-3397652903
MolPort MolPort-001-886-178
Nikkaji J5.652I
PubChem 8793
PubChem: Thomson Pharma 14892615
SureChEMBL SCHEMBL5764
ZINC ZINC000019366161

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