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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL395633
CHEMBL395633
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12ClN

Additional synonyms for CHEMBL395633 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cccc(Nc2ccc3ccccc3c2)c1
Standard InChI InChI=1S/C16H12ClN/c17-14-6-3-7-15(11-14)18-16-9-8-12-4-1-2- ...
Download InChI
Standard InChI Key XEYHIIBYEOWKLL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL395633

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
253.7 253.0658 4.95 2 12.03 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.3 5.3 3 18 0.68

Structural Alerts

There are no structural alerts for CHEMBL395633

Compound Cross References

ChemSpider ChemSpider:XEYHIIBYEOWKLL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL395633



ACToR 5447-28-9
BindingDB 50024762
eMolecules 1061044
EPA CompTox Dashboard DTXSID2063894
IBM Patent System DB679D37629183DBAB6E54FC5FE6A9A4
Mcule MCULE-8602792747
Nikkaji J40.477B
PubChem 79528
SureChEMBL SCHEMBL11137506
ZINC ZINC000000394970

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