14C

2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

Created: 2008-01-21
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count0
Bond Count30
Aromatic Bond Count12
2D diagram of 14C
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Chemical Component Summary

Name2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
Systematic Name (OpenEye OEToolkits)2-(2-chloropyridin-4-yl)-4-methyl-isoindole-1,3-dione
FormulaC14 H9 Cl N2 O2
Molecular Weight272.686
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1nccc(c1)N3C(=O)c2cccc(c2C3=O)C
SMILESCACTVS3.341Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12
SMILESOpenEye OEToolkits1.5.0Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl
Canonical SMILESCACTVS3.341 Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl
InChIInChI1.03 InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
InChIKeyInChI1.03 YDJMWNHJNJVVMM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB06860 
Name2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
Groups experimental
Synonyms2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

Drug Targets

NameTarget SequencePharmacological ActionActions
Thymidylate synthaseMLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTK...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 25134265
ChEMBL CHEMBL1229651