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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL234658
CHEMBL234658
Compound Name AAPTAMINE
ChEMBL Synonyms Aaptamine
Max Phase 0
Trade Names
Molecular Formula C13H12N2O2

Additional synonyms for CHEMBL234658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2ccnc3C=CNc(c1OC)c23
Standard InChI InChI=1S/C13H12N2O2/c1-16-10-7-8-3-5-14-9-4-6-15-12(11(8)9)1 ...
Download InChI
Standard InChI Key IVXSXOFPZFVZTM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL234658

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
228.3 228.0899 2.73 2 47.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.06 2 1.98 3 17 0.73

Structural Alerts

There are no structural alerts for CHEMBL234658

Compound Cross References

ChemSpider ChemSpider:IVXSXOFPZFVZTM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL234658



BindingDB 50356012
ChemicalBook CB8243320
eMolecules 31239873
FDA SRS FGW9D01COE
IBM Patent System 57ABA9ADB21C733CC9FF771848980BC3
Nikkaji J33.370K
NMRShiftDB 10024059
PubChem: Thomson Pharma 15464332
SureChEMBL SCHEMBL8024280
ZINC ZINC000100152478

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