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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL111583
CHEMBL111583
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H23N2O2+

Additional synonyms for CHEMBL111583 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(C)C2CCC1CC(C2)OC(=O)c3c[nH]c4ccccc34
Standard InChI InChI=1S/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21 ...
Download InChI
Standard InChI Key KVDHVTQKKLVMJD-UHFFFAOYSA-O

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL111583

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
299.4 299.1754 3.09 2 42.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.58 -.58 2 22 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL111583. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KVDHVTQKKLVMJD-UHFFFAOYSA-O
PubChem SID: 90341236

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL111583



BindingDB 50096712
Nikkaji J546.670I
PubChem 11957729

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