IUPAC name
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
SMILES
COC([C@H](OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
Compound class
Antihypertensive Agents; Cardiovascular System; Antihypertensives for Pulmonary Arterial Hypertension; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors;
Therapeutic area
Ambrisentan is indicated for treatment of idiopathic (‘primary
Common name
Ambrisentan
IUPAC name
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
SMILES
COC([C@H](OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI
InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
FORMULA
C22H22N2O4
Common name
Ambrisentan
IUPAC name
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
Molecular weight
378.421
clogP
3.871
clogS
-5.075
HBond Acceptor
6
HBond Donor
1
Total Polar Surface Area
81.54
Number of Rings
3
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00723 | 2-hydroxyacetic acid |
|
OCC(=O)O | 0.0086 |
| FDBF01409 | 3-methoxypropanoic acid |
|
C(C(=O)O)COC | 0.0007 |
| FDBF01698 | 3-phenylpropanoic acid |
|
C(C(=O)O)Cc1ccccc1 | 0.0014 |
| FDBF03061 | 4,6-dimethylpyrimidine |
|
n1cnc(cc1C)C | 0.0014 |
| FDBF03150 | (2S)-2-hydroxypropanoic acid |
|
C(O)(C)C(=O)O | 0.0069 |
| FDBF03468 | 4,6-dimethyl-5H-pyrimidin-2-one |
|
O=C1N=C(CC(=N1)C)C | 0.0003 |
| FDBF03469 | (2S)-2-hydroxy-3-phenyl-propanoic acid |
|
c1(ccccc1)CC(C(=O)O)O | 0.0003 |
