Details of the Drug

General Information of Drug (ID: DMRXUY7)

Drug Name
Idoxifene
Synonyms CB-7432; SB-223030
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 523.4
Logarithm of the Partition Coefficient (xlogp) 8.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C28H30INO
IUPAC Name
1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine
Canonical SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\\C3=CC=C(C=C3)I)/C4=CC=CC=C4
InChI
InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
InChIKey
JJKOTMDDZAJTGQ-DQSJHHFOSA-N
Cross-matching ID
PubChem CID
3034011
CAS Number
116057-75-1
TTD ID
D0GR2J

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003448)
2 Idoxifene: a novel selective estrogen receptor modulator prevents bone loss and lowers cholesterol levels in ovariectomized rats and decreases uterine weight in intact rats. Endocrinology. 1998 Dec;139(12):5224-34.