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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL544370
CHEMBL544370
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17ClN2O3

Additional synonyms for CHEMBL544370 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.OC1(N2CCCN=C2c3ccccc13)c4ccc5OCOc5c4
Standard InChI InChI=1S/C18H16N2O3.ClH/c21-18(12-6-7-15-16(10-12)23-11-22-1 ...
Download InChI
Standard InChI Key YEPHLOVPJHBBRN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL544370

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
308.3 308.1161 2.07 1 54.29 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.97 12.75 2.26 .26 2 23 0.88

Structural Alerts

There are 1 structural alerts for CHEMBL544370. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YEPHLOVPJHBBRN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL544370



PubChem 10472713
PubChem: Thomson Pharma 15496205

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