Common name
(2R,3R,4R)-4-hydroxy-2-propyl-3-vinyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-2-propyl-3-vinyl-cyclopentanone
SMILES
O=C1C(C(C(C1)O)C=C)CCC
Common name
(2R,3R,4R)-4-hydroxy-2-propyl-3-vinyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-2-propyl-3-vinyl-cyclopentanone
SMILES
O=C1C(C(C(C1)O)C=C)CCC
INCHI
InChI=1S/C10H16O2/c1-3-5-8-7(4-2)9(11)6-10(8)12/h4,7-9,11H,2-3,5-6H2,1H3/t7-,8-,9-/m1/s1
FORMULA
C10H16O2
Common name
(2R,3R,4R)-4-hydroxy-2-propyl-3-vinyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-2-propyl-3-vinyl-cyclopentanone
Molecular weight
168.233
clogP
1.976
clogS
-1.526
Frequency
0.0014
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00633 | Alprostadil |
|
Platelet Aggregation Inhibitors; Vasodilator Agents; Prostaglandins; Genito Urinary System and Sex Hormones; Cardiovascular System; Drugs Used in Erectile Dysfunction; Cardiac Therapy; Urological Agents; | For palliative, not definitive, therapy to temporarily maintain the patency of the ductus arteriosus until corrective or palliative surgery can be performed in neonates who have congenital heart defects and who depend upon the patent ductus for survival. Also for the treatment of erectile dysfunction due to neurogenic, vasculogenic, psychogenic, or mixed etiology. |
| FDBD00785 | Misoprostol |
|
Indicated for the treatment of ulceration (duodenal, gastric and NSAID induced) and prophylaxis for NSAID induced ulceration. | |
| FDBD01594 | Gemeprost |
|
Prostaglandins; Genito Urinary System and Sex Hormones; Uterotonics; | |
| FDBD01741 | Limaprost |
|
; | Limaprost is used for the improvement of various ischemic symptoms such as ulcer, pain and feeling of coldness associated with thromboangiitis obliterans as well as improvement of subjective symptoms (pain and numbness of lower legs) and gait ability associated with acquired lumbar spinal canal stenosis (in patients with bilateral intermittent claudication showing normal SLR test result). |
4 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qhr_ligand_3_3.mol2 | 1qhr | 0.666667 | -6.66 | C(C)[C@H]([C@H]1CCC[C@@H]1O)C=O | 11 |
| 1qhr_ligand_2_8.mol2 | 1qhr | 0.666667 | -6.38 | C[C@H]([C@H]1CCC[C@@H]1O)C=O | 10 |
| 1qhr_ligand_1_5.mol2 | 1qhr | 0.666667 | -6.03 | [C@@H]1(CCC[C@@H]1O)CC=O | 9 |
| 1gni_ligand.mol2 | 1gni | 0.648649 | -8.55 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 1hms_ligand.mol2 | 1hms | 0.648649 | -8.09 | C(C(=O)O)CCCCCC/C=C\CCCCCCCC | 21 |
| 1lfo_ligand.mol2 | 1lfo | 0.648649 | -8.08 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkj_ligand.mol2 | 4tkj | 0.648649 | -7.99 | C(=O)(O)CCCCCCCCCCC/C=C/CC | 19 |
| 1g74_ligand.mol2 | 1g74 | 0.648649 | -7.96 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4lkt_ligand.mol2 | 4lkt | 0.648649 | -7.93 | C(=O)(CCCCCCCCCC/C=C\CCCCC)O | 21 |
| 1vyf_ligand.mol2 | 1vyf | 0.648649 | -7.90 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
113 ,
12
