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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL612138
CHEMBL612138
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17ClN2O3

Additional synonyms for CHEMBL612138 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)c2noc(C)c2C(=O)N(C)c3ccc(Cl)cc3
Standard InChI InChI=1S/C19H17ClN2O3/c1-12-17(19(23)22(2)15-9-7-14(20)8-10- ...
Download InChI
Standard InChI Key CCCPDKSLSUVEBG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL612138

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
356.8 356.0928 4.59 4 55.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.98 4.98 3 25 0.69

Structural Alerts

There are no structural alerts for CHEMBL612138

Compound Cross References

ChemSpider ChemSpider:CCCPDKSLSUVEBG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL612138



BindingDB 50415407
PubChem 46232571
ZINC ZINC000045393024

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