Responsive image

Common name

(1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-vinyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-3-one

IUPAC name

(1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-vinyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-3-one

SMILES

C(=C)C1C2C(OC(=O)C2CC3C1CCCC3)C

Common name

(1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-vinyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-3-one

IUPAC name

(1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-vinyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-3-one

SMILES

C(=C)C1C2C(OC(=O)C2CC3C1CCCC3)C

INCHI

InChI=1S/C15H22O2/c1-3-11-12-7-5-4-6-10(12)8-13-14(11)9(2)17-15(13)16/h3,9-14H,1,4-8H2,2H3/t9-,10+,11+,12-,13-,14+/m1/s1

FORMULA

C15H22O2

Responsive image

Common name

(1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-vinyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-3-one

IUPAC name

(1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-vinyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-3-one





Molecular weight

234.334

clogP

2.874

clogS

-2.294

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

26.3

Number of Rings

3

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01636 Vorapaxar Responsive image Platelet Aggregation Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Vorapaxar is indicated for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or peripheral arterial disease (PAD). It is usually co-administered with acetylsalicylic acid (ASA) and/or clopidogrel, and should therefore be administered as an addition to these medications as it has not been studied alone.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3ebl_ligand.mol2 3ebl 0.741379 -9.58 C1C[C@H](O)[C@@]2([C@H]3[C@H](C(=O)O)[C@]45[C@H]([C@]13OC2=O)CC[C@H](C4)C(=C)C5)C 25
2dbl_ligand.mol2 2dbl 0.68 -9.84 C1C[C@H](OC(=O)CCC(=O)O)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C 31
2a2g_ligand.mol2 2a2g 0.659574 -7.69 C1[C@@H](CC[C@]2([C@@H]1O2)C)C(=C)C 12
5d1r_ligand.mol2 5d1r 0.644444 -8.07 C(CCCCCCCCC)CC(=O)OC(C)C 18
2fxu_ligand_3_460.mol2 2fxu 0.625 -6.20 C[C@H]1[C@H](CC[C@H](CC(=O)/C=C/C)O1)C 14
2fxu_ligand_2_81.mol2 2fxu 0.625 -5.93 C([C@H]1CC[C@@H](CO1)C)C(=O)/C=C/C 13
102 , 11