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
• #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
  CAS Number: 117095-59-7
  TTD ID: D0A1JP

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]

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.