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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL211590
CHEMBL211590
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H23IN4O

Additional synonyms for CHEMBL211590 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2CCN(Cc3cn4cc(C)cc(I)c4n3)CC2
Standard InChI InChI=1S/C20H23IN4O/c1-15-11-17(21)20-22-16(14-25(20)12-15)1 ...
Download InChI
Standard InChI Key KESPBTDDQDBERC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL211590

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
462.3 462.0917 3.58 4 33.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.39 3.45 3.06 3 26 0.56

Structural Alerts

There are 4 structural alerts for CHEMBL211590. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KESPBTDDQDBERC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL211590



BindingDB 50189852
PubChem 11655570
PubChem: Thomson Pharma 16759084
ZINC ZINC000089774825

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