ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL384402
CHEMBL384402
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H17ClN2O2

Additional synonyms for CHEMBL384402 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C#N)c(c2ccc(cc2)c3ccccc3Cl)c(C(=O)O)n1C
Standard InChI InChI=1S/C21H17ClN2O2/c1-3-18-16(12-23)19(20(21(25)26)24(18) ...
Download InChI
Standard InChI Key PLYAKPPEYCWTLQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL384402

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
364.8 364.0979 5.14 4 66.02 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.71 - 5.47 2.43 3 26 0.7

Structural Alerts

There are no structural alerts for CHEMBL384402

Compound Cross References

ChemSpider ChemSpider:PLYAKPPEYCWTLQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL384402



BindingDB 50191954
PubChem 44417082
SureChEMBL SCHEMBL8289431
ZINC ZINC000038147771

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