53Q

Clomifene

Created:	2015-07-22
Last modified:	2020-05-26

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3 entries where 53Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	18

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Chemical Component Summary
Name	Clomifene
Synonyms	1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene; clomiphene
Systematic Name (OpenEye OEToolkits)	2-[4-[(~{E})-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-~{N},~{N}-diethyl-ethanamine
Formula	C₂₆ H₂₈ Cl N O
Molecular Weight	405.96
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Oc1ccc(cc1)\C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC
SMILES	CACTVS	3.385	CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccccc3
Canonical SMILES	CACTVS	3.385	CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
InChI	InChI	1.03	InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
InChIKey	InChI	1.03	GKIRPKYJQBWNGO-OCEACIFDSA-N

Drug Info: DrugBank

DrugBank ID	DB06735
Name	Enclomiphene
Groups	investigational
Synonyms	trans-Clomiphene Enclomiphene citrate trans-Clomifene Enclomifenum Enclomiphene Enclomifeno Enclomifene
Categories	Benzene Derivatives Benzylidene Compounds Clomiphene Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 Substrates Estrogen Antagonists Estrogen Receptor Modulators Fertility Agents Fertility Agents, Female Hormone Antagonists Hormones, Hormone Substitutes, and Hormone Antagonists Reproductive Control Agents Selective Estrogen Receptor Modulators Stilbenes
CAS number	15690-57-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cytochrome P450 2D6	MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVD...	unknown	substrate

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