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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1398499
CHEMBL1398499
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H18ClNO3

Additional synonyms for CHEMBL1398499 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4
Standard InChI InChI=1S/C19H17NO3.ClH/c21-17-13-18(20-9-11-22-12-10-20)23-1 ...
Download InChI
Standard InChI Key OQZQSRICUOWBLW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1398499

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
307.3 307.1208 3.34 2 38.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .55 3.15 3.15 2 23 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL1398499. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OQZQSRICUOWBLW-UHFFFAOYSA-N
PubChem SID: 50106526

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1398499



eMolecules 591483
EPA CompTox Dashboard DTXSID50474691
PubChem 11957589
SureChEMBL SCHEMBL5078472

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