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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL209241
CHEMBL209241
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H14N2O4S

Additional synonyms for CHEMBL209241 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(CCSCC(N)C(=O)O)C(=O)O
Standard InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H, ...
Download InChI
Standard InChI Key ILRYLPWNYFXEMH-UHFFFAOYSA-N

Structural Alerts

There are 4 structural alerts for CHEMBL209241. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL209241

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
222.3 222.0674 -6.53 7 151.93 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.08 9.35 -.66 -3.19 0 14 0.31

Compound Cross References

ChemSpider ChemSpider:ILRYLPWNYFXEMH-UHFFFAOYSA-N
Wikipedia Cystathionine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL209241



ACToR 535-34-2 14545-37-0 535-35-3 30651-43-5
ChEBI 17755
eMolecules 536031
IBM Patent System FC91C32A19D5E8FF7BA09A9C673976A3
IBM Patents WO2003092731A1 US20090158455 WO2007070892A2 EP1628685A2 US20090306209 EP1443946A2 US20070004626 WO2004069996A2 EP1806148A1 US7452901 US20040220161 US20070037286 WO2009064843A1 WO1993001496A1 US20050147665 US6090414 US20080058301 US20060148727 US4389286 EP1011668A1 EP1645623B1 US20070010489 US20040071766 WO1997025440A2 WO2006014559A2 US20040096929 WO2006050939A1 WO2003091264A2 US6451526 US20090263879 WO2009064010A1 US20100035307 EP1613966A2 WO2005015236A2 US4465776 EP0058093A1 US20030148413 EP1421097A2 EP1509537B1 WO2002010453A2 US20080274516 US20090275535 US20040043973 WO2007012078A1 WO2002010208A1 US20060143732 EP1228083A2 EP2004175A2 US20090221027 EP2266584A2 US7244394 WO2003072602A2 US6284219 US20100071097 WO2002006536A2 US20060025486 WO2001081561A1 US20040063599 EP1570779A1 US4440795 WO2004108894A2 EP1000170B1 US20090118503 US5656745 US20070213309 EP1157128B1 US6528496 WO2007020295A2 US20050287647 US20040002842 WO1996019495A1 US7723532 US6589751 US20100234461 US20030166554 WO2006005622A1 US7563866 EP1732575A1 WO2005123098A2 WO2002059260A2 EP1206213B1 WO1998049970A1 US20050090012 US20100287671 EP1795606A1 EP1886681A2 WO2010100257A1 US20090320160 WO2010089355A1 US20070197510 WO2003032753A1 US7432273 US6265391 WO1994014458A1 EP1066309A1 US6576819 US6472201 US7785779 EP0759917A1 EP1619503A1
KEGG Ligand C00542
Mcule MCULE-8748715647
MolPort MolPort-003-846-107
Nikkaji J40.891C
PubChem 4083111 834
PubChem: Thomson Pharma 14994241
SureChEMBL SCHEMBL81860

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