IUPAC name
N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidic acid; bis(phosphoric acid)
SMILES
OP(O)(O)=O.OP(O)(O)=O.[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=NC=C(C=C1)N=C(O)C1=CC=CC(=C1C)C1=CC=C(OC(F)(F)F)C=C1
Compound class
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; CYP3A4 Inhibitors;
Therapeutic area
Sonidegib is approved for use in the US and EU for treatment of adults with locally advanced basal cell carcinoma (BCC) that has recurred post surgery or radiation therapy. It is also approved for adult patients with BCC who are not eligible for surgery or radiation therapy. (2).
Common name
Sonidegib
IUPAC name
N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidic acid; bis(phosphoric acid)
SMILES
OP(O)(O)=O.OP(O)(O)=O.[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=NC=C(C=C1)N=C(O)C1=CC=CC(=C1C)C1=CC=C(OC(F)(F)F)C=C1
INCHI
InChI=1S/C26H26F3N3O3.2H3O4P/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);2*(H3,1,2,3,4)/t16-,17+;;
FORMULA
C26H32F3N3O11P2
Common name
Sonidegib
IUPAC name
N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidic acid; bis(phosphoric acid)
Molecular weight
485.498
clogP
5.353
clogS
-6.415
HBond Acceptor
6
HBond Donor
1
Total Polar Surface Area
67.18
Number of Rings
4
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF01719 | trifluoromethanol |
|
OC(F)(F)F | 0.0034 |
| FDBF03395 | 2-methylbenzamide |
|
O=C(N)c1c(cccc1)C | 0.0014 |
| FDBF04211 | N-(3-pyridyl)formamide |
|
c1ccncc1NC=O | 0.0003 |
| FDBF04212 | (2R,6S)-2,6-dimethyl-4-(2-pyridyl)morpholine |
|
CC1CN(CC(O1)C)c2ccccn2 | 0.0003 |
| FDBF04213 | trifluoromethoxybenzene |
|
c1cc(ccc1)OC(F)(F)F | 0.0024 |
| FDBF04214 | 2-methyl-N-(3-pyridyl)benzamide |
|
Cc1ccccc1C(=O)Nc2cccnc2 | 0.0003 |
| FDBF04215 | (2R,6S)-2,6-dimethylmorpholine |
|
CC1CNCC(O1)C | 0.0017 |
