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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2093017
CHEMBL2093017
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H30N2O2

Additional synonyms for CHEMBL2093017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](Cc1cccc(OC(=O)N(C)C2CCCCC2)c1)N(C)CC#C
Standard InChI InChI=1S/C21H30N2O2/c1-5-14-22(3)17(2)15-18-10-9-13-20(16-18 ...
Download InChI
Standard InChI Key FTMQGFFVKGHYEQ-KRWDZBQOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2093017

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
342.5 342.2307 3.95 6 32.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.07 3.94 3.78 1 25 0.73

Structural Alerts

There are 4 structural alerts for CHEMBL2093017. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FTMQGFFVKGHYEQ-KRWDZBQOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2093017



BindingDB 10831
PubChem 11731635
ZINC ZINC000013492351

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