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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310520
CHEMBL3310520
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15IN2O3S

Additional synonyms for CHEMBL3310520 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(I)cc(c2ccc(C)nc12)S(=O)(=O)N(C)C
Standard InChI InChI=1S/C13H15IN2O3S/c1-8-5-6-9-11(20(17,18)16(2)3)7-10(14) ...
Download InChI
Standard InChI Key NETMRDODVZKUMP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310520

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
406.3 405.9848 2.41 3 59.5 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.04 3.16 3.16 2 20 0.74

Structural Alerts

There are 6 structural alerts for CHEMBL3310520. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NETMRDODVZKUMP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310520



PubChem 118706564
ZINC ZINC000299838625

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