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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1223381
CHEMBL1223381
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13Cl2N3O3S

Additional synonyms for CHEMBL1223381 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccccc1NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2Cl
Standard InChI InChI=1S/C18H13Cl2N3O3S/c19-13-5-1-2-6-15(13)23-27(25,26)17- ...
Download InChI
Standard InChI Key IXHCGJXBIHHIEF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1223381

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
422.3 421.0055 4.44 5 88.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.71 2.19 4.26 4.08 3 27 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL1223381. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IXHCGJXBIHHIEF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1223381



BindingDB 50325108
ChemicalBook CB12596591
EPA CompTox Dashboard DTXSID20677379
MolPort MolPort-023-277-167
PubChem 46934289
PubChem: Thomson Pharma 99441238
Selleck vu-0364439
ZINC ZINC000058649939

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