IZG

3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione

Created:	2010-11-24
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where IZG is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	6

2D diagram of IZG

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
Systematic Name (OpenEye OEToolkits)	3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodo-phenyl)amino]-8-methyl-pyrido[2,3-d]pyrimidine-4,7-dione
Formula	C₁₇ H₁₅ F₂ I N₄ O₄
Molecular Weight	504.227
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3)CC(O)CO)C
SMILES	CACTVS	3.370	CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[CH](O)CO)C3=O)F
SMILES	OpenEye OEToolkits	1.7.0	CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)CC(CO)O
Canonical SMILES	CACTVS	3.370	CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F
Canonical SMILES	OpenEye OEToolkits	1.7.0	CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)C[C@H](CO)O
InChI	InChI	1.03	InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
InChIKey	InChI	1.03	RCLQNICOARASSR-SECBINFHSA-N

Drug Info: DrugBank

DrugBank ID	DB12241
Name	TAK-733
Groups	investigational
Description	TAK-733 has been used in trials studying the treatment of Advanced Metastatic Melanoma, Advanced Nonhematologic Malignancies, and Advanced Non-hematologic Malignancies.
Synonyms	3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione TAK-733 (R)-3-(2,3-DIHYDROXYPROPYL)-6-FLUORO-5-(2-FLUORO-4-IODOPHENYLAMINO)-8-METHYLPYRIDO(2,3-D)PYRIMIDINE-4,7(3H,8H)-DIONE
Categories	Pyridines Pyrimidines
CAS number	1035555-63-5

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1615025
PubChem	24963252
ChEMBL	CHEMBL1615025

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.