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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL258191
CHEMBL258191
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23ClN2

Additional synonyms for CHEMBL258191 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CC(C)(C)Nc2c(C)cc(c(Cl)c12)c3cccc4cc[nH]c34
Standard InChI InChI=1S/C21H23ClN2/c1-12-10-16(15-7-5-6-14-8-9-23-20(14)15) ...
Download InChI
Standard InChI Key ZAINQQRFGATLID-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL258191

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
338.9 338.155 6.49 1 27.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.51 6.68 6.68 3 24 0.52

Structural Alerts

There are no structural alerts for CHEMBL258191

Compound Cross References

ChemSpider ChemSpider:ZAINQQRFGATLID-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL258191



BindingDB 50334048
IBM Patent System FCBDED979D64D6A431386B9FC18CAA50
PubChem 11617028
PubChem: Thomson Pharma 16719948
SureChEMBL SCHEMBL5501148

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