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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114018
CHEMBL114018
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H21Cl2NO5

Additional synonyms for CHEMBL114018 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CN(C1CCCC1)C(=O)c2cc(Cl)cc(Cl)c2OC(=O)C
Standard InChI InChI=1S/C18H21Cl2NO5/c1-3-25-16(23)10-21(13-6-4-5-7-13)18(2 ...
Download InChI
Standard InChI Key AUVMFCUCGBZZPS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL114018

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
402.3 401.0797 3.87 6 72.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.64 3.64 1 26 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL114018. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AUVMFCUCGBZZPS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114018



BindingDB 50020837
PubChem 44340826
ZINC ZINC000026989192

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