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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3671083
CHEMBL3671083
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27ClN2O2

Additional synonyms for CHEMBL3671083 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(ccc1Cl)[C@H](Nc2cccc(CN3CC(C3)C(=O)O)c2)C4CCC4
Standard InChI InChI=1S/C23H27ClN2O2/c1-15-10-18(8-9-21(15)24)22(17-5-3-6-1 ...
Download InChI
Standard InChI Key HGCWYGPGVVXFQI-JOCHJYFZSA-N

Sources

  • BindingDB Database

Alternate Forms of Compound in ChEMBL


CHEMBL3671083

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
398.9 398.1761 5.12 7 52.57 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.67 9.29 5.05 2.54 2 28 0.68

Structural Alerts

There are no structural alerts for CHEMBL3671083

Compound Cross References

ChemSpider ChemSpider:HGCWYGPGVVXFQI-JOCHJYFZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3671083



BindingDB 127578
PubChem 53339864
PubChem: Thomson Pharma 125004784
SureChEMBL SCHEMBL2235890
ZINC ZINC000118388231

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