Common name
(E,2S)-4-(4-isopropylpyrimidin-5-yl)but-3-en-2-ol
IUPAC name
(E,2S)-4-(4-isopropylpyrimidin-5-yl)but-3-en-2-ol
SMILES
C(=CC(C)O)c1c(ncnc1)C(C)C
Common name
(E,2S)-4-(4-isopropylpyrimidin-5-yl)but-3-en-2-ol
IUPAC name
(E,2S)-4-(4-isopropylpyrimidin-5-yl)but-3-en-2-ol
SMILES
C(=CC(C)O)c1c(ncnc1)C(C)C
INCHI
InChI=1S/C11H16N2O/c1-8(2)11-10(5-4-9(3)14)6-12-7-13-11/h4-9,14H,1-3H3/b5-4+/t9-/m0/s1
FORMULA
C11H16N2O
Common name
(E,2S)-4-(4-isopropylpyrimidin-5-yl)but-3-en-2-ol
IUPAC name
(E,2S)-4-(4-isopropylpyrimidin-5-yl)but-3-en-2-ol
Molecular weight
192.258
clogP
2.327
clogS
-2.126
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.01
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00948 | Rosuvastatin |
|
Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | Used as an adjunct to dietary therapy to treat primary hyperlipidemia (heterozygous familial and nonfamilial), mixed dyslipidemia and hypertriglyceridemia. Also indicated for homozygous familial hypercholesterolemia as an adjunct to other lipid-lowering therapies or when other such therapies are not available. Furthermore, it is used to slow the progression of atherosclerosis and for primary prevention of cardiovascular disease. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nah_ligand_1_0.mol2 | 4nah | 0.552239 | -5.99 | c1(ccncn1)CC | 8 |
| 4nau_ligand_1_0.mol2 | 4nau | 0.552239 | -5.93 | C(C)c1ccncn1 | 8 |
| 3ith_ligand_1_2.mol2 | 3ith | 0.552239 | -5.57 | c1cc(ncn1)CC | 8 |
| 2il2_ligand_1_3.mol2 | 2il2 | 0.527027 | -6.42 | n1ccc(nc1N)CC | 9 |
| 4myq_ligand_1_1.mol2 | 4myq | 0.514286 | -6.77 | c1nc(c(cn1)CC)C | 9 |
| 4g2w_ligand_2_20.mol2 | 4g2w | 0.511628 | -6.86 | C(C)c1c(CC)nc[nH]c1=O | 11 |
101 ,
11
