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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1682431
CHEMBL1682431
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23ClN2O

Additional synonyms for CHEMBL1682431 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)c(Cl)c(cc12)c3cccc4cc[nH]c34
Standard InChI InChI=1S/C21H23ClN2O/c1-11-15-10-16(14-7-5-6-13-8-9-23-19(13 ...
Download InChI
Standard InChI Key HYZGNFIJTUJTBY-PRWKNARSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1682431

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
354.9 354.1499 5.47 1 48.05 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.61 5.96 5.96 3 25 0.54

Structural Alerts

There are no structural alerts for CHEMBL1682431

Compound Cross References

ChemSpider ChemSpider:HYZGNFIJTUJTBY-PRWKNARSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1682431



BindingDB 50338325
PubChem 53319666
SureChEMBL SCHEMBL5500226
ZINC ZINC000034640800

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