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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442717
CHEMBL442717
Compound Name DAURICINE
ChEMBL Synonyms Dauricine
Max Phase 0
Trade Names
Molecular Formula C38H44N2O6

Additional synonyms for CHEMBL442717 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc ...
Download SMILES
Standard InChI InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29( ...
Download InChI
Standard InChI Key AQASRZOCERRGBL-ROJLCIKYSA-N

Structural Alerts

There are no structural alerts for CHEMBL442717

Alternate Forms of Compound in ChEMBL


CHEMBL442717

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
624.8 624.3199 7.25 10 72.86 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 2 8 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.31 7.88 4.34 3.19 4 46 0.2

Compound Cross References

ChemSpider ChemSpider:AQASRZOCERRGBL-ROJLCIKYSA-N
Wikipedia Dauricine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442717



BindingDB 50370415
ChEBI 4331
FDA SRS 8QTO90G5W5
IBM Patent System A9150E1E1F1F7E029ABE7B52BC553D61
KEGG Ligand C09419
Nikkaji J8.642H
PubChem 73400
PubChem: Drugs of the Future 12013255
PubChem: Thomson Pharma 14838906
SureChEMBL SCHEMBL2233953

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