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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1186527
CHEMBL1186527
Compound Name
ChEMBL Synonyms Peganine Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C11H12N2O

Additional synonyms for CHEMBL1186527 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1CCN2Cc3ccccc3N=C12
Standard InChI InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13 ...
Download InChI
Standard InChI Key YIICVSCAKJMMDJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1186527

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
188.2 188.095 1.3 0 35.83 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.08 9.01 -.21 -1.72 1 14 0.67

Structural Alerts

There are no structural alerts for CHEMBL1186527

Compound Cross References

ChemSpider ChemSpider:YIICVSCAKJMMDJ-UHFFFAOYSA-N
PubChem SID: 582292

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1186527



ACToR 6159-55-3
eMolecules 4368780
IBM Patent System BCD023402EA4AE96093E04BB8531EB6B
Mcule MCULE-3088392684
MolPort MolPort-002-933-121
Nikkaji J3.582.969E
PubChem 72610
PubChem: Thomson Pharma 15195289
SureChEMBL SCHEMBL1923629

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