Common name
(1R,3S,4R,5R)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol
SMILES
CC=CCC1C(C(CC1O)O)C=C
Common name
(1R,3S,4R,5R)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol
SMILES
CC=CCC1C(C(CC1O)O)C=C
INCHI
InChI=1S/C11H18O2/c1-3-5-6-9-8(4-2)10(12)7-11(9)13/h3-5,8-13H,2,6-7H2,1H3/b5-3-/t8-,9-,10-,11+/m1/s1
FORMULA
C11H18O2
Common name
(1R,3S,4R,5R)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4-[(Z)-but-2-enyl]-5-vinyl-cyclopentane-1,3-diol
Molecular weight
182.259
clogP
1.586
clogS
-0.524
Frequency
0.0010
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00174 | Travoprost |
|
Antihypertensive Agents; Prostaglandins, Synthetic; Anti-glaucoma Agents; Ophthalmics; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Prostaglandin Analogues; | Ophthalmic solution used for the reduction of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension who are intolerant of other intraocular pressure lowering medications or insufficiently responsive (failed to achieve target IOP determined after multiple measurements over time) to another intraocular pressure lowering medication. |
| FDBD00762 | Bimatoprost |
|
Antihypertensive Agents; Anti-glaucoma Agents; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Prostaglandin Analogues; | For the reduction of elevated intraocular pressure in patients with open angle glaucoma or ocular hypertension who are intolerant of other intraocular pressure lowering medications or insufficiently responsive (failed to achieve target IOP determined after multiple measurements over time) to another intraocular pressure lowering medication. |
| FDBD01531 | Tafluprost |
|
Prostaglandins, Synthetic; Ophthalmics; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Prostaglandin Analogues; | Tafluprost is indicated for reducing elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o9e_ligand_2_1.mol2 | 1o9e | 0.771429 | -8.00 | C[C@@H]1C2=C[C@@]3([C@@H]([C@@H](C[C@@H]3O)CC)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C | 21 |
| 1o9e_ligand_1_2.mol2 | 1o9e | 0.771429 | -7.76 | C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C | 19 |
| 1o9e_ligand_1_0.mol2 | 1o9e | 0.771429 | -7.69 | [C@@H]12[C@@H](C[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O)CC | 20 |
| 1o9e_ligand_frag_0.mol2 | 1o9e | 0.771429 | -7.45 | [C@@H]12CC[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O | 18 |
| 3ihz_ligand_1_4.mol2 | 3ihz | 0.741935 | -6.66 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
| 1fkf_ligand_1_3.mol2 | 1fkf | 0.741935 | -6.43 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
| 1a7x_ligand_1_5.mol2 | 1a7x | 0.741935 | -5.97 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
| 4nnr_ligand_1_4.mol2 | 4nnr | 0.741935 | -5.86 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
| 1qpl_ligand_2_23.mol2 | 1qpl | 0.741935 | -5.80 | [C@@H]1(CC[C@@H](CC1)O)/C=C/C | 10 |
102 ,
11
