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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL129208
CHEMBL129208
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N2O

Additional synonyms for CHEMBL129208 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c3CCNC(C)c3[nH]c2c1
Standard InChI InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10 ...
Download InChI
Standard InChI Key ZXLDQJLIBNPEFJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL129208

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
216.3 216.1263 2.28 1 37.04 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.33 2.6 -.11 2 16 0.77

Structural Alerts

There are no structural alerts for CHEMBL129208

Compound Cross References

ChemSpider ChemSpider:ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
PubChem SID: 24824064
Wikipedia Tetrahydroharmine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL129208



BindingDB 50132130
Brenda 163216
eMolecules 814858
Mcule MCULE-3585446984
MolPort MolPort-000-929-039
Nikkaji J512.276G
PubChem 159809
PubChem: Thomson Pharma 14993969
SureChEMBL SCHEMBL646273

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