Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxypent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxypent-1-enyl]-2-methyl-cyclopentanone
SMILES
CCC(C=CC1C(C(=O)CC1O)C)O
Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxypent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxypent-1-enyl]-2-methyl-cyclopentanone
SMILES
CCC(C=CC1C(C(=O)CC1O)C)O
INCHI
InChI=1S/C11H18O3/c1-3-8(12)4-5-9-7(2)10(13)6-11(9)14/h4-5,7-9,11-12,14H,3,6H2,1-2H3/b5-4+/t7-,8+,9-,11-/m1/s1
FORMULA
C11H18O3
Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxypent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxypent-1-enyl]-2-methyl-cyclopentanone
Molecular weight
198.259
clogP
1.422
clogS
-0.638
Frequency
0.0007
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
57.53
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. |
| 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 ; |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gni_ligand.mol2 | 1gni | 0.666667 | -8.55 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 1hms_ligand.mol2 | 1hms | 0.666667 | -8.09 | C(C(=O)O)CCCCCC/C=C\CCCCCCCC | 21 |
| 1lfo_ligand.mol2 | 1lfo | 0.666667 | -8.08 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkj_ligand.mol2 | 4tkj | 0.666667 | -7.99 | C(=O)(O)CCCCCCCCCCC/C=C/CC | 19 |
| 1g74_ligand.mol2 | 1g74 | 0.666667 | -7.96 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4lkt_ligand.mol2 | 4lkt | 0.666667 | -7.93 | C(=O)(CCCCCCCCCC/C=C\CCCCC)O | 21 |
| 1vyf_ligand.mol2 | 1vyf | 0.666667 | -7.90 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkh_ligand.mol2 | 4tkh | 0.666667 | -7.63 | C(=O)(O)CCCCCCCCC/C=C/CC | 17 |
| 2lkk_ligand.mol2 | 2lkk | 0.666667 | -7.59 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4ks2_ligand_1_3.mol2 | 4ks2 | 0.631579 | -6.19 | O[C@@H]1CC(=CCC1)C(=O)O | 10 |
115 ,
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