Common name
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-2-methyl-cyclopentanone
SMILES
O=C1C(C(C(C1)O)C=CCO)C
Common name
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-2-methyl-cyclopentanone
SMILES
O=C1C(C(C(C1)O)C=CCO)C
INCHI
InChI=1S/C9H14O3/c1-6-7(3-2-4-10)9(12)5-8(6)11/h2-3,6-7,9-10,12H,4-5H2,1H3/b3-2+/t6-,7-,9-/m1/s1
FORMULA
C9H14O3
Common name
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-2-methyl-cyclopentanone
Molecular weight
170.206
clogP
0.842
clogS
-0.192
Frequency
0.0014
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
57.53
Number of Rings
1
Rotatable Bond
2
| 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. |
| FDBD00774 | Dinoprostone |
|
For the termination of pregnancy during the second trimester (from the 12th through the 20th gestational week as calculated from the first day of the last normal menstrual period), as well as for evacuation of the uterine contents in the management of missed abortion or intrauterine fetal death up to 28 weeks of gestational age as calculated from the first day of the last normal menstrual period. Also used in the management of nonmetastatic gestational trophoblastic disease (benign hydatidiform mole). Other indications include improving the cervical inducibility (cervical ; | |
| 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 |
|---|---|---|---|---|---|
| 1gni_ligand.mol2 | 1gni | 0.636364 | -8.55 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 1hms_ligand.mol2 | 1hms | 0.636364 | -8.09 | C(C(=O)O)CCCCCC/C=C\CCCCCCCC | 21 |
| 1lfo_ligand.mol2 | 1lfo | 0.636364 | -8.08 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkj_ligand.mol2 | 4tkj | 0.636364 | -7.99 | C(=O)(O)CCCCCCCCCCC/C=C/CC | 19 |
| 1g74_ligand.mol2 | 1g74 | 0.636364 | -7.96 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4lkt_ligand.mol2 | 4lkt | 0.636364 | -7.93 | C(=O)(CCCCCCCCCC/C=C\CCCCC)O | 21 |
| 1vyf_ligand.mol2 | 1vyf | 0.636364 | -7.90 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkh_ligand.mol2 | 4tkh | 0.636364 | -7.63 | C(=O)(O)CCCCCCCCC/C=C/CC | 17 |
| 2lkk_ligand.mol2 | 2lkk | 0.636364 | -7.59 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 3cyz_ligand.mol2 | 3cyz | 0.608696 | -7.01 | O=C(C)CCCCC/C=C/C(=O)O | 14 |
109 ,
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