IUPAC name
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanimidic acid
SMILES
[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
Compound class
Enzyme Inhibitors; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
Eliglustat is indicated for the long-term treatment of type 1 Gaucher disease in patients who are CYP2D6 extensive metabolizers (EMs), intermediate metabolizers (IMs), or poor metabolizers (PMs) in treatment-naive and treatment-experienced adult patients.
Common name
Eliglustat
IUPAC name
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanimidic acid
SMILES
[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
INCHI
InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1
FORMULA
C23H36N2O4
Common name
Eliglustat
IUPAC name
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanimidic acid
Molecular weight
404.543
clogP
4.879
clogS
-4.600
HBond Acceptor
6
HBond Donor
2
Total Polar Surface Area
74.52
Number of Rings
3
Rotatable Bond
11
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00033 | butanamide |
|
NC(=O)CCC | 0.0062 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00209 | 1-methylpyrrolidine |
|
N1(CCCC1)C | 0.0076 |
| FDBF00330 | N-(2-hydroxyethyl)acetamide |
|
O=C(NCCO)C | 0.0024 |
| FDBF00336 | N-(2-hydroxyethyl)propanamide |
|
CCC(=O)NCCO | 0.0010 |
| FDBF02005 | N-ethylbutanamide |
|
O=C(NCC)CCC | 0.0010 |
| FDBF02411 | 3-pyrrol-1-ylpropan-1-ol |
|
n1(cccc1)CCCO | 0.0007 |
| FDBF04001 | 2,3-dihydro-1,4-benzodioxin-7-ylmethanol |
|
C(O)c1cc2c(cc1)OCCO2 | 0.0003 |
| FDBF04002 | (1S)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethanol |
|
C(O)(C)c1cc2c(cc1)OCCO2 | 0.0003 |
