Common name
(3R,6S)-3-benzyl-6-methyl-tetrahydropyran-2,4-dione
IUPAC name
(3R,6S)-3-benzyl-6-methyl-tetrahydropyran-2,4-dione
SMILES
CC1OC(=O)C(C(=O)C1)Cc2ccccc2
Common name
(3R,6S)-3-benzyl-6-methyl-tetrahydropyran-2,4-dione
IUPAC name
(3R,6S)-3-benzyl-6-methyl-tetrahydropyran-2,4-dione
SMILES
CC1OC(=O)C(C(=O)C1)Cc2ccccc2
INCHI
InChI=1S/C13H14O3/c1-9-7-12(14)11(13(15)16-9)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11?/m0/s1
FORMULA
C13H14O3
Common name
(3R,6S)-3-benzyl-6-methyl-tetrahydropyran-2,4-dione
IUPAC name
(3R,6S)-3-benzyl-6-methyl-tetrahydropyran-2,4-dione
Molecular weight
218.248
clogP
2.787
clogS
-2.885
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
43.37
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00787 | Tipranavir |
|
Anti-HIV Agents; Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For combination antiretroviral treatment of HIV-1 infected adult patients with evidence of viral replication, who are highly treatment-experienced or have HIV-1 strains resistant to multiple protease inhibitors. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_4_54.mol2 | 1d4y | 0.873016 | -8.16 | c1(ccccc1)[C@@H](CC)[C@@H]1[C@H](C[C@@H](OC1=O)C)O | 18 |
| 1d4y_ligand_4_26.mol2 | 1d4y | 0.873016 | -8.15 | c1(ccccc1)[C@@H](CC)[C@@H]1[C@H](C[C@@H](C)OC1=O)O | 18 |
| 1d4y_ligand_4_3.mol2 | 1d4y | 0.873016 | -7.90 | c1(ccccc1)C[C@@H]1[C@H](CC(C)(OC1=O)C)O | 17 |
| 1d4y_ligand_4_16.mol2 | 1d4y | 0.873016 | -7.72 | c1(ccccc1)C[C@@H]1[C@H](C[C@@H](CC)OC1=O)O | 17 |
| 1d4y_ligand_3_12.mol2 | 1d4y | 0.873016 | -7.59 | C([C@@H]1[C@H](C[C@@H](OC1=O)C)O)c1ccccc1 | 16 |
| 1d4y_ligand_3_4.mol2 | 1d4y | 0.873016 | -7.59 | C([C@@H]1[C@H](C[C@H](OC1=O)C)O)c1ccccc1 | 16 |
| 1d4y_ligand_3_35.mol2 | 1d4y | 0.857143 | -7.82 | [C@H](CC)([C@@H]1[C@H](CCOC1=O)O)c1ccccc1 | 17 |
| 1d4y_ligand_4_15.mol2 | 1d4y | 0.84127 | -7.48 | C[C@@H]1[C@H](C[C@@H](CCc2ccccc2)OC1=O)O | 17 |
| 1d4y_ligand_2_5.mol2 | 1d4y | 0.84127 | -7.25 | C([C@@H]1[C@H](CCOC1=O)O)c1ccccc1 | 15 |
| 1d4y_ligand_4_127.mol2 | 1d4y | 0.825397 | -7.51 | C(c1ccccc1)C[C@]1(OC(=O)C[C@H](C1)O)C | 17 |
125 ,
13
