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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66393
CHEMBL66393
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H18IN5O4

Additional synonyms for CHEMBL66393 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23
Standard InChI InChI=1S/C17H18IN5O4/c18-10-3-1-2-9(4-10)5-19-15-12-16(21-7- ...
Download InChI
Standard InChI Key TWLWIJNPUVZDOB-LSCFUAHRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66393

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
483.3 483.0404 0.65 5 125.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.11 3.02 2.02 2.02 3 27 0.39

Structural Alerts

There are 4 structural alerts for CHEMBL66393. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TWLWIJNPUVZDOB-LSCFUAHRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66393



BindingDB 50088422
EPA CompTox Dashboard DTXSID50437367
IBM Patent System 4C3AA9A4F376AFFDAC554BDDACFC47F9
Nikkaji J626.440I
PubChem 10254700
PubChem: Thomson Pharma 15258079
SureChEMBL SCHEMBL639767

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