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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL70176
CHEMBL70176
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21N3O5S

Additional synonyms for CHEMBL70176 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)S(=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO
Standard InChI InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14- ...
Download InChI
Standard InChI Key AINJYWXKBKRQSX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL70176

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
427.5 427.1202 2.44 7 117.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.47 4.46 -.45 -.49 3 30 0.44

Structural Alerts

There are 6 structural alerts for CHEMBL70176. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AINJYWXKBKRQSX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL70176



BindingDB 50096463
Brenda 82477
DrugBank DB02071
IBM Patent System FFF720298C6CC941DD3A7D31F1676D62
Nikkaji J1.346.962H
PDBe WAY
PubChem 4368
PubChem: Thomson Pharma 14880684
SureChEMBL SCHEMBL6129930
ZINC ZINC000000602968

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