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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL433135
CHEMBL433135
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3O4.CH4O3S

Additional synonyms for CHEMBL433135 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)O.NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc(CC(=O)O)cc2
Standard InChI InChI=1S/C16H15N3O4.CH4O3S/c17-16(18)19-12-5-3-11(4-6-12)15( ...
Download InChI
Standard InChI Key JXMOPIDYHUYOED-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL433135

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
313.3 313.1063 1.89 7 125.5 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.16 9.9 .94 -1.57 2 23 0.27

Structural Alerts

There are 7 structural alerts for CHEMBL433135. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXMOPIDYHUYOED-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL433135



ACToR 71079-09-9
eMolecules 10490507
PubChem 130394
PubChem: Thomson Pharma 15402290
SureChEMBL SCHEMBL1649708

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