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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1812746
CHEMBL1812746
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H20ClNO2

Additional synonyms for CHEMBL1812746 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(Cl)c(C)c3)N2
Standard InChI InChI=1S/C16H20ClNO2/c1-9-7-10(3-5-13(9)17)12-8-11-4-6-14(18 ...
Download InChI
Standard InChI Key YBVYVIFNGYOFSX-MXYBEHONSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1812746

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
293.8 293.1183 3.2 3 38.33 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.92 3.3 .88 1 20 0.87

Structural Alerts

There are 1 structural alerts for CHEMBL1812746. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YBVYVIFNGYOFSX-MXYBEHONSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1812746



BindingDB 50349798
PubChem 49852020
PubChem: Thomson Pharma 104221787
ZINC ZINC000072139636

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