IUPAC name
(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid
SMILES
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O
Compound class
Fibrinolytic Agents; Platelet Aggregation Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin;
Therapeutic area
For treatment, in combination with heparin, of acute coronary syndrome, including patients who are to be managed medically and those undergoing PTCA or atherectomy.
Common name
Tirofiban
IUPAC name
(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid
SMILES
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O
INCHI
InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
FORMULA
C22H36N2O5S
Common name
Tirofiban
IUPAC name
(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid
Molecular weight
440.597
clogP
3.395
clogS
-5.651
HBond Acceptor
5
HBond Donor
3
Total Polar Surface Area
104.73
Number of Rings
2
Rotatable Bond
14
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00088 | p-cresol |
|
Cc1ccc(cc1)O | 0.0134 |
| FDBF00218 | 1-methoxy-4-methyl-benzene |
|
O(C)c1ccc(cc1)C | 0.0113 |
| FDBF00283 | BLAH |
|
S(=O)O | 0.0244 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF00796 | propoxybenzene |
|
O(CCC)c1ccccc1 | 0.0062 |
| FDBF01698 | 3-phenylpropanoic acid |
|
C(C(=O)O)Cc1ccccc1 | 0.0014 |
| FDBF01769 | 4-ethylpiperidine |
|
CCC1CCNCC1 | 0.0003 |
| FDBF01770 | 1-(dihydroxy-λ3-sulfanyl)butane |
|
[S](O)(O)CCCC | 0.0007 |
