198

R-BICALUTAMIDE

Created:	2005-04-07
Last modified:	2021-03-01

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	12

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Chemical Component Summary
Name	R-BICALUTAMIDE
Synonyms	(2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE
Systematic Name (OpenEye OEToolkits)	(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide
Formula	C₁₈ H₁₄ F₄ N₂ O₄ S
Molecular Weight	430.373
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2
SMILES	CACTVS	3.341	C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
Canonical SMILES	CACTVS	3.341	C[C@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
InChI	InChI	1.03	InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKey	InChI	1.03	LKJPYSCBVHEWIU-KRWDZBQOSA-N

Drug Info: DrugBank

DrugBank ID	DB02932
Name	(R)-Bicalutamide
Groups	experimental
Synonyms	(R)-Bicalutamide (-)-Bicalutamide
CAS number	113299-40-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Androgen receptor	MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPP...	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