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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL48163
CHEMBL48163
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C36H51ClN6O4

Additional synonyms for CHEMBL48163 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccccc1OCCN2CCN(CC2)C3=C(Cl)C(=O)N(CCCCCCCN4CCN(CC4)c5cc ...
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Standard InChI InChI=1S/C36H51ClN6O4/c1-3-46-33-15-9-10-16-34(33)47-28-27-4 ...
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Standard InChI Key ANPDXXWCXYXWBT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL48163

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
667.3 666.366 5.28 17 75.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 0 2 10 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.1 5.12 4.5 3 47 0.18

Structural Alerts

There are 7 structural alerts for CHEMBL48163. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ANPDXXWCXYXWBT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL48163



BindingDB 50122242
Nikkaji J1.847.526J
PubChem 44293644
ZINC ZINC000029467369

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