BRQ

{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE

Created:	2006-07-26
Last modified:	2011-06-04

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

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

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	1
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	17

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE
Systematic Name (OpenEye OEToolkits)	[4-amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-3-ium-5-yl]-(4-fluorophenyl)methanone
Formula	C₁₆ H₁₂ Cl F N₃ O S
Molecular Weight	348.802
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)C(=O)c3sc(Nc2cc(Cl)ccc2)[nH+]c3N
SMILES	CACTVS	3.341	Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N
Canonical SMILES	CACTVS	3.341	Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N
InChI	InChI	1.03	InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1
InChIKey	InChI	1.03	WWGPTHOMFHDEEC-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank ID	DB07489
Name	4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium
Groups	experimental
Synonyms	4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Casein kinase I isoform gamma-3	MENKKKDKDKSDDRMARPSGRSGHNTRGTGSSSSGVLMVGPNFRVGKKIG...	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