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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL62858
CHEMBL62858
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H13IN2O

Additional synonyms for CHEMBL62858 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES IC1=CC=C2C3CNCC(C3)CN2C1=O
Standard InChI InChI=1S/C11H13IN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9 ...
Download InChI
Standard InChI Key GQVTUDRXPMPVRX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL62858

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
316.1 316.0073 1.16 0 34.03 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
- 10.21 .88 -1.75 1 15 0.73

Structural Alerts

There are 5 structural alerts for CHEMBL62858. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GQVTUDRXPMPVRX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL62858



BindingDB 50161086
IBM Patent System 4E80B0132AA96BC137A5740B77FAFCEA
PubChem 9883385
PubChem: Thomson Pharma 14850296
SureChEMBL SCHEMBL5968071

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