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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL560511
CHEMBL560511
Compound Name
ChEMBL Synonyms Buprenorphine Hydrochloride | CL-112302 | RX-6029-M | NIH-8805 | UM-952 | Buprenorphine
Max Phase 0
Trade Names
Molecular Formula C29H41NO4

Additional synonyms for CHEMBL560511 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c ...
Download SMILES
Standard InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33 ...
Download InChI
Standard InChI Key RMRJXGBAOAMLHD-IHFGGWKQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL560511

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
467.7 467.3036 4.41 4 62.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.47 8.31 2.83 1.85 1 34 0.69

Structural Alerts

There are no structural alerts for CHEMBL560511

Compound Cross References

ChemSpider ChemSpider:RMRJXGBAOAMLHD-IHFGGWKQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL560511



ACToR 52485-79-7
ChEBI 3216
DrugBank DB00921
DrugCentral 434
EPA CompTox Dashboard DTXSID2022705
FDA SRS 40D3SCR4GZ
Guide to Pharmacology 1670
Human Metabolome Database HMDB0015057
IBM Patent System BF3824DC440C0FFC2816311CD4AA352C
KEGG Ligand C08007
Metabolights MTBLC3216
PubChem 644073
PubChem: Thomson Pharma 14760737
SureChEMBL SCHEMBL15821
ZINC ZINC000001319780

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