General Information of the Compound
Compound ID
CP0072853
Compound Name
CLOMIPHENE
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Synonyms
(E)-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine
(Z)-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine
(Z)-isomer
1-(p-(beta-Diethylaminoethoxy)-phenyl)-1,2-diphenylchloroethylene
2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine
2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine
2-(p-(beta-Chloro-alpha-phenylstyryl)phenoxy)-triethylamine
2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine
2-({4-[(Z)-2-chloro-1,2-diphenylethenyl]phenyl}oxy)-N,N-diethylethanamine
2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethanamine
Androxal
Chlomaphene
Chloramifene
Cis-2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine
Cis-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine
Cis-Clomifene
Cis-Clomiphene
Cisclomifenum
Cisclomiphene
Clomid (TN)
Clomifen
Clomifene
Clomifene (INN)
Clomifene (TN)
Clomifene [INN:BAN]
Clomifeno
Clomifeno [INN-Spanish]
Clomifenum
Clomifenum [INN-Latin]
Clomifert
Clomiphene
Clomiphene B;Enclomiphene [USAN]
Clostilbegit
En-Clomiphene
Enclomifene
Enclomifeno
Enclomifeno [INN-Spanish]
Enclomifenum
Enclomifenum [INN-Latin]
Enclomiphen
Enclomiphene
Enclomiphene (USAN)
ISOMER B
Klostilbegit
Milophene (TN)
RMI 16,289
RMI-16289
RMI-16312
Serophene (TN)
Trans-2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine
Trans-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine
Trans-Clomifene
Trans-Clomiphene
Transclomifenum
Transclomiphene
Zuclomifene
Zuclomifeno
Zuclomifeno [INN-Spanish]
Zuclomifenum
Zuclomifenum [INN-Latin]
Zuclomiphene
Zuclomiphene (USAN)
Zuclomiphene [USAN]
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Structure
Formula
C26H28ClNO
Molecular Weight
405.969
Canonical SMILES
CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccccc1
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InChI
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+
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InChIKey
GKIRPKYJQBWNGO-OCEACIFDSA-N
CAS
15690-57-0
Physicochemical Property
logP
6.5626
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 1548953
SID: 14879465
ChEMBL ID
CHEMBL954
DrugBank ID
DB06735
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00817, Cytochrome P450 2D6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 4.564 nM
   TI
   LI
   LO
   TS
2
Ki = 1.304 nM
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 23109.3 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Clomifene )
Drug Name Clomifene
Indication
Female infertility
Approved
Target(s)
Estrogen receptor (ESR)
Modulator