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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274491
CHEMBL274491
Compound Name
ChEMBL Synonyms Nemonapride
Max Phase 0
Trade Names
Molecular Formula C21H26ClN3O2

Additional synonyms for CHEMBL274491 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C
Standard InChI InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15 ...
Download InChI
Standard InChI Key KRVOJOCLBAAKSJ-KSSFIOAISA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL274491

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
387.9 387.1714 3.78 6 53.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.69 8.36 3.78 2.71 2 27 0.79

Structural Alerts

There are no structural alerts for CHEMBL274491

Compound Cross References

ChemSpider ChemSpider:KRVOJOCLBAAKSJ-KSSFIOAISA-N
PubChem SID: 144204508

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274491



ACToR 75272-39-8
BindingDB 50005120
ChEBI 64218
eMolecules 27522692
EPA CompTox Dashboard DTXSID0042612
LINCS LSM-37183
Nikkaji J257.593K
PubChem 9952220
PubChem: Thomson Pharma 14927532
SureChEMBL SCHEMBL50208
ZINC ZINC000000586739

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