IUPAC name
(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine
SMILES
CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
Compound class
Antineoplastic Agents, Hormonal; Bone Density Conservation Agents; Selective Estrogen Receptor Modulators; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Estrogens; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors;
Therapeutic area
For the treatment of metastatic breast cancer in postmenopausal women with estrogen receptor-positive or receptor-unknown tumors. Toremifene is currently under investigation as a preventative agent for prostate cancer in men with high-grade prostatic intraepithelial neoplasia and no evidence of prostate cancer.
Common name
Toremifene
IUPAC name
(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine
SMILES
CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
INCHI
InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
FORMULA
C26H28ClNO
Common name
Toremifene
IUPAC name
(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine
Molecular weight
405.960
clogP
6.501
clogS
-7.405
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
12.47
Number of Rings
3
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00064 | N,N-dimethylmethanamine |
|
N(C)(C)C | 0.0371 |
| FDBF00289 | N,N-dimethylethanamine |
|
C(C)N(C)C | 0.0299 |
| FDBF00292 | 2-(dimethylamino)ethanol |
|
CN(CCO)C | 0.0045 |
| FDBF00538 | 4-vinylphenol |
|
c1(ccc(cc1)O)C=C | 0.0017 |
| FDBF01217 | [(E)-prop-1-enyl]benzene |
|
C(=CC)c1ccccc1 | 0.0021 |
| FDBF01220 | 4-chlorobut-1-ene |
|
ClCCC=C | 0.0007 |
| FDBF01221 | 4-[(E)-prop-1-enyl]phenol |
|
Oc1ccc(cc1)C=CC | 0.0007 |
| FDBF01222 | 1-methoxy-4-vinyl-benzene |
|
COc1ccc(cc1)C=C | 0.0014 |
| FDBF01224 | 1-methoxy-4-[(E)-prop-1-enyl]benzene |
|
COc1ccc(cc1)C=CC | 0.0007 |
