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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL285999
CHEMBL285999
Compound Name
ChEMBL Synonyms BRL-46470
Max Phase 0
Trade Names
Molecular Formula C19H27N3O

Additional synonyms for CHEMBL285999 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C2CCC1CC(C2)NC(=O)N3CC(C)(C)c4ccccc34
Standard InChI InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)2 ...
Download InChI
Standard InChI Key ILXWRFDRNAKTDD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL285999

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
313.4 313.2154 2.45 1 35.58 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.25 11.15 4.08 1.14 1 23 0.86

Structural Alerts

There are no structural alerts for CHEMBL285999

Compound Cross References

ChemSpider ChemSpider:ILXWRFDRNAKTDD-UHFFFAOYSA-N
Wikipedia Ricasetron

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL285999



BindingDB 50060257
IBM Patent System 749DEE35839E1E8A89A55FF4361FE03B
Nikkaji J534.363A
PubChem 9883287
PubChem: Thomson Pharma 14850240 14850172
SureChEMBL SCHEMBL634827

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