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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL134519
CHEMBL134519
Compound Name
ChEMBL Synonyms NCG-C00093886-01
Max Phase 0
Trade Names
Molecular Formula C11H16INO2

Additional synonyms for CHEMBL134519 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(C[C@@H](C)N)c(OC)cc1I
Standard InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h ...
Download InChI
Standard InChI Key BGMZUEKZENQUJY-SSDOTTSWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL134519

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
321.2 321.0226 2.2 4 44.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.46 3.19 1.16 1 15 0.86

Structural Alerts

There are 4 structural alerts for CHEMBL134519. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BGMZUEKZENQUJY-SSDOTTSWSA-N
PubChem SID: 50111057

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL134519



BindingDB 50133231
Guide to Pharmacology 157
IBM Patent System 20AE01B049A81B6C121836BE1ED76692
Nikkaji J269.510C
PubChem 9840090
PubChem: Thomson Pharma 16792667 14801416
SureChEMBL SCHEMBL713061
ZINC ZINC000002516053

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