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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2133249
CHEMBL2133249
Compound Name ACEPHATE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H10NO3PS

Additional synonyms for CHEMBL2133249 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COP(=O)(NC(=O)C)SC
Standard InChI InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
Standard InChI Key YASYVMFAVPKPKE-UHFFFAOYSA-N

Structural Alerts

There are 5 structural alerts for CHEMBL2133249. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2133249

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
183.2 183.0119 -0.28 3 90.51 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.09 8.08 8.08 0 10 0.61

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B1 - ACEPHATE
ChemSpider ChemSpider:YASYVMFAVPKPKE-UHFFFAOYSA-N
PubChem SID: 144209402 SID: 144211191 SID: 93576727

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2133249



ACToR 30560-19-1 115096-11-2
ChEBI 34520
eMolecules 502047
IBM Patent System A365F58B27E42F3821BD3834CEF4A90A
IBM Patents US6635664 EP2096918A2 EP1966148A1 WO2008091580A2 WO2009047584A1 WO2003024220A1 US7754749 WO2002006449A2 US7569727 WO2004101748A2 US6087387 US20020151570 WO2004002943A1 WO2002046151A1 US20070232495 US20100317522 US20070249560 EP0461809B1 US20060014642 US20100075850 US5648316 US20060014805 EP1863347A1 EP1976386A1 US7563921 EP1507761A1 US5683965 EP1317182A1 WO2009076440A2 EP1784076A1 WO2010149301A2 WO2009003075A1 EP1501820B1 WO2010115709A1 EP0877730B1 US20040116299 WO2007149134A1 US7625842 EP1860941B1 US20100216637 EP1175407A1 WO2006107293A1 EP1706387A1 EP1194416B1 EP0415609B1 EP1937664A1 US6489490 US20100222219 WO1997009882A1 WO2005102057A2 US6555567 EP1417178A2 EP1671941A1 EP1202629B1 EP0363051A1 EP1856054A1 EP1794118A1 US20090041819 US7273878 US20080051288 EP2237673A2 US4879117 EP2187745A2 WO2002064561A1 EP1185518B1 WO2009017951A2 US4920108 WO2007095610A2 US5047550 EP1694680A1 EP1244633A1 EP1607390A1 EP0289919B1 US20090118125 EP1979354B1 EP0632803B1 EP1849364A1 WO2006125647A1 WO2008064987A1 WO2003063592A1 EP2152683A1 US20070015664 US4783451 WO2007068375A1 USRE38958 US5405961 US20100254959 EP1572656B1 EP0672348A1 WO2000027812A1 EP2114165A2 EP2183215A2 US4462997 US5983558 US5726199 WO2010075352A1 WO2008077925A1 US7144474 US6930076 EP2086319A1
KEGG Ligand C14426
Nikkaji J4.532B
PubChem 1982
PubChem: Thomson Pharma 15165233
SureChEMBL SCHEMBL27847

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