Details of the Drug

General Information of Drug (ID: DMG1T6H)

Drug Name
3'-Methoxy-4'Hydroxyclomiphene
Synonyms
CHEMBL955; 3-Methoxy-4-hydroxyclomiphene; 3'-METHOXY-4'HYDROXYCLOMIPHENE; AC1MIWC3; SCHEMBL20193223; 3''-Methoxy-4''Hydroxyclomiphene; BDBM50020285; 4-{2-Chloro-1-[4-(2-diethylamino-ethoxy)-phenyl]-2-phenyl-vinyl}-2-methoxy-phenol; Phenol, 4-(2-chloro-1-(4-(2-(diethylamino)ethoxy)phenyl)-2-phenylethenyl)-2-methoxy-; 4-[(Z)-2-chloro-1-[4-(2-diethylaminoethyloxy)phenyl]-2-phenylethenyl]-2-methoxyphenol; 4-(2-Chloro-1-(4-(2-(diethylamino)ethoxy)phenyl)-2-phenylethenyl)-2-methoxyphenol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 452
Logarithm of the Partition Coefficient (xlogp) 6.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H30ClNO3
IUPAC Name
4-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]-2-methoxyphenol
Canonical SMILES
CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\\C2=CC=CC=C2)/Cl)/C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-20(12-15-23)26(27(28)21-9-7-6-8-10-21)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26-
InChIKey
QRVWKOHAAHLWBP-RQZHXJHFSA-N
Cross-matching ID
PubChem CID
3081117
ChEBI ID
CHEMBL955
CAS Number
117095-59-7
TTD ID
D0A1JP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
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References

1 Phenolic metabolites of clomiphene: [(E,Z)-2-[4-(1,2-diphenyl-2-chlorovinyl)phenoxy]ethyl]diethylamine. Preparation, electrophilicity, and effects ... J Med Chem. 1989 Jan;32(1):192-7.