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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL542700
CHEMBL542700
Compound Name
ChEMBL Synonyms SKF-38393
Max Phase 0
Trade Names
Molecular Formula C16H18ClNO2

Additional synonyms for CHEMBL542700 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.Oc1cc2CCNCC(c3ccccc3)c2cc1O
Standard InChI InChI=1S/C16H17NO2.ClH/c18-15-8-12-6-7-17-10-14(13(12)9-16(1 ...
Download InChI
Standard InChI Key YEWHJCLOUYPAOH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL542700

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
255.3 255.1259 2.38 1 52.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.13 9.65 2.03 -.23 2 19 0.69

Structural Alerts

There are 2 structural alerts for CHEMBL542700. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YEWHJCLOUYPAOH-UHFFFAOYSA-N
PubChem SID: 46500383 SID: 50106218

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL542700



ACToR 81633-77-4 159795-65-0 62717-42-4
eMolecules 536699
MolPort MolPort-003-940-903
PubChem 147514
PubChem: Thomson Pharma 14800101
SureChEMBL SCHEMBL3425787

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