ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL425055
CHEMBL425055
Compound Name ACIBENZOLAR-S-METHYL
ChEMBL Synonyms Acibenzolar-S-Methyl
Max Phase 0
Trade Names
Molecular Formula C8H6N2OS2

Additional synonyms for CHEMBL425055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSC(=O)c1cccc2nnsc12
Standard InChI InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H, ...
Download InChI
Standard InChI Key UELITFHSCLAHKR-UHFFFAOYSA-N

Structural Alerts

There are 3 structural alerts for CHEMBL425055. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL425055

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
210.3 209.9922 2.42 2 96.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.74 2.74 2 13 0.76

Compound Cross References

FRAC P - HOST PLANT DEFENCE INDUCTION
P1 - SALICYLIC ACID PATHWAY
P1P - BENZO-THIADIAZOLE BTH
P1PA - BENZO-THIADIAZOLE BTH
P1PA1 - ACIBENZOLAR-S-METHYL
ChemSpider ChemSpider:UELITFHSCLAHKR-UHFFFAOYSA-N
PubChem SID: 144211181 SID: 50113086
Wikipedia Acibenzolar-S-methyl

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL425055



ACToR 135158-54-2
ChEBI 73178
eMolecules 10440773
FDA SRS BCW6119347
IBM Patent System 9C139211A4A06013B72AD9BBC99FDA76
IBM Patents EP1513843A1 WO2001089300A1 WO2002092581A1 US5770758 US20080022425 WO1999063822A1 US6136552 US6686516 US20070265164 US6403621 US20050132438 EP1311497A1 WO1998000023A2 EP1349854A1 WO2000076979A1 WO2005053394A2 US20050132439 EP1056717B1 WO2004043981A2 US20030105146 WO2001023354A2 EP1173425B1 EP1006799B1 EP2187736A2 EP1229027A1 EP1359803B1 WO1999062886A1 US20100197747 EP0986542A1 US7595404 EP1084111A1 US7547819 US20070060579 EP1060176A1 US6013664 EP1513843B1 EP1322607A1 WO1999019312A1 US20070155797 EP1509513A1 EP0934315B1 US7030294 US6384067 WO1999005149A1 EP0313512B1 EP1730287A1 EP0975630A1 EP0848700B1 WO2009055126A2 EP2132988A1 EP0780372A3 EP1830646A1 EP0984948B1 WO2006069655A1 US20090306109 US20040078848 EP2266398A2 US20090297818 EP1009838A2 EP1164847B1 EP1758455B1 EP1280770A1 WO2001002574A1 EP1173428A1 US6113936 WO2000032563A1 EP1273573A1 EP1381596A1 WO2007039548A1 EP1119569A1 US20020004944 US6297236 EP1073626A1 EP1389191A1 EP2153720A1 WO1998003536A1 EP1383751A1 EP2102349A2 EP1322608A1 US20030093832 US7456335 US20030211511 EP0937050A1 EP1392695A2 EP1524905B1 EP2233466A1 EP1105372B1 US20030009784 EP0938843B1 EP1392693B1 EP0975220B1 EP1360190B1 WO2005102056A1 WO2001012587A1 US6512163 US20080078005 EP1432680B1 US5811427 WO2008006714A3 EP1194417A1
Nikkaji J737.150K
PubChem 86412
PubChem: Thomson Pharma 15171917
SureChEMBL SCHEMBL50864
ZINC ZINC05734520

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