1KS

4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide

Created:	2013-03-12
Last modified:	2013-04-24

Find Related PDB Entry
1 entries where 1KS 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	61
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	22

2D diagram of 1KS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
Systematic Name (OpenEye OEToolkits)	4-fluoranyl-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
Formula	C₂₆ H₂₄ F₄ N₆ O
Molecular Weight	512.502
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(F)ccc1C(=O)N(C)C5CCN(c4nnc(c2ccnn2C)c3ccccc34)CC5
SMILES	CACTVS	3.370	Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25
SMILES	OpenEye OEToolkits	1.7.6	Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F
Canonical SMILES	CACTVS	3.370	Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F
InChI	InChI	1.03	InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
InChIKey	InChI	1.03	SZBGQDXLNMELTB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12550
Name	Taladegib
Groups	investigational
Description	Taladegib has been used in trials studying the treatment of Solid Tumor, COLON CANCER, BREAST CANCER, Advanced Cancer, and Rhabdomyosarcoma, among others.
Synonyms	Taladegib
Categories	Pyridazines
CAS number	1258861-20-9

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2142592
PubChem	49848070
ChEMBL	CHEMBL2142592

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.