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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

Sources

  • Scientific Literature

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 6.76 10 72.86 NEUTRAL


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


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 0.21

Structural Alerts

There are no structural alerts for CHEMBL442717

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
Metabolights MTBLC4331
MolPort MolPort-039-052-321
Nikkaji J8.642H
PubChem 73400
PubChem: Drugs of the Future 12013255
PubChem: Thomson Pharma 14838906
SureChEMBL SCHEMBL2233953
ZINC ZINC000004098077

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