C00

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

Created: 2008-01-17
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count43
Aromatic Bond Count19
2D diagram of C00
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
Systematic Name (OpenEye OEToolkits)2-(2-hydroxy-5-phenyl-phenyl)-4-methyl-isoindole-1,3-dione
FormulaC21 H15 N O3
Molecular Weight329.349
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C2c1cccc(c1C(=O)N2c4cc(c3ccccc3)ccc4O)C
SMILESCACTVS3.341Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4
SMILESOpenEye OEToolkits1.5.0Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O)c4ccccc4
Canonical SMILESCACTVS3.341 Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O)c4ccccc4
InChIInChI1.03 InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
InChIKeyInChI1.03 ROMNEYAQUBNRLR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07507 
Name2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
Groups experimental
Synonyms2-(4-hydroxybiphenyl-3-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 25134257
ChEMBL CHEMBL1231545