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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461463
CHEMBL461463
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H33N3O2

Additional synonyms for CHEMBL461463 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5)c12
Standard InChI InChI=1S/C29H33N3O2/c1-22-19-30-26-13-8-14-27(28(22)26)34-21 ...
Download InChI
Standard InChI Key WCIMODZEMJEZFL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461463

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
455.6 455.2573 5.37 8 51.73 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.6 3.07 3 4 34 0.38

Structural Alerts

There are no structural alerts for CHEMBL461463

Compound Cross References

ChemSpider ChemSpider:WCIMODZEMJEZFL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461463



BindingDB 50274013
eMolecules 2740823
Mcule MCULE-5288385273
MolPort MolPort-002-318-600
PubChem 3858663
PubChem: Thomson Pharma 56432903

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