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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL560
CHEMBL560
Compound Name PENTAZOCINE
ChEMBL Synonyms Sosegon | Pentazocine | Pentazocine hydrochloride
Max Phase 0
Trade Names
Molecular Formula C19H27NO

Additional synonyms for CHEMBL560 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C
Standard InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15- ...
Download InChI
Standard InChI Key VOKSWYLNZZRQPF-GDIGMMSISA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL560

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
285.4 285.2093 3.88 2 23.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.1 8.94 4.15 2.61 1 21 0.83

Structural Alerts

There are 1 structural alerts for CHEMBL560. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VOKSWYLNZZRQPF-GDIGMMSISA-N
Wikipedia Pentazocine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL560



ACToR 359-83-1
BindingDB 50001028
Brenda 38373
ChEBI 7982
DrugBank DB00652
EPA CompTox Dashboard DTXSID7023433
FDA SRS 768DQ5A5AI
Guide to Pharmacology 1606
Human Metabolome Database HMDB0014790
IBM Patent System 8269E85FC9728A21CA160E41E468DCED
KEGG Ligand C07421
Nikkaji J419.448I
PharmGKB PA164744326
PubChem 441278
PubChem: Thomson Pharma 16653171
SureChEMBL SCHEMBL2492
ZINC ZINC000000000596

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