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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL333652
CHEMBL333652
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H25N3O2

Additional synonyms for CHEMBL333652 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c4ccccc4C1
Standard InChI InChI=1S/C25H25N3O2/c1-18-7-3-5-9-22(18)24(29)26-21-13-11-19 ...
Download InChI
Standard InChI Key LCZBEJCSSJBERR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL333652

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
399.5 399.1947 4.34 3 52.65 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.03 7.96 2.44 1.92 3 30 0.71

Structural Alerts

There are no structural alerts for CHEMBL333652

Compound Cross References

ChemSpider ChemSpider:LCZBEJCSSJBERR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL333652



BindingDB 50052899
IBM Patent System 39EA1104A9DF9C87AB9A543E89513F75
PubChem 10834761
PubChem: Thomson Pharma 15876163
SureChEMBL SCHEMBL7351890
ZINC ZINC000013757947

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