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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2163929
CHEMBL2163929
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H30N2O3

Additional synonyms for CHEMBL2163929 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NC12CC3CC(CC(C3)C1)C2)C4=CN5[C@H](Cc6ccccc6)COc7cccc(C4= ...
Download SMILES
Standard InChI InChI=1S/C29H30N2O3/c32-27-23-7-4-8-25-26(23)31(22(17-34-25) ...
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Standard InChI Key XKPYPFGENRUJRY-KNMWRUGTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2163929

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
454.6 454.2256 4.88 4 60.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.05 - 4.03 4.03 3 34 0.61

Structural Alerts

There are 3 structural alerts for CHEMBL2163929. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XKPYPFGENRUJRY-KNMWRUGTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2163929



BindingDB 50395137
PubChem 60196096
ZINC ZINC000095553112

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