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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL60264
CHEMBL60264
Compound Name
ChEMBL Synonyms SB-258585
Max Phase 0
Trade Names
Molecular Formula C18H22IN3O3S

Additional synonyms for CHEMBL60264 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N3CCN(C)CC3
Standard InChI InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18 ...
Download InChI
Standard InChI Key BDHMSYNBSBZCAF-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL60264

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
487.4 487.0427 3 5 70.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.58 7.74 2.23 1.84 2 26 0.66

Structural Alerts

There are 5 structural alerts for CHEMBL60264. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BDHMSYNBSBZCAF-UHFFFAOYSA-N
PubChem SID: 11114249 SID: 29215047
Wikipedia SB-258,585

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL60264



BindingDB 86428
ChEBI 93418
Guide to Pharmacology 3232
IBM Patent System 0B8DA270126E993435B8C51492027714
LINCS LSM-3812
Nikkaji J1.088.963D
PubChem 3248571
PubChem: Thomson Pharma 14835051
SureChEMBL SCHEMBL678180
ZINC ZINC03923836

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