Common name
(2R)-2-phenylpropanoic acid
IUPAC name
(2R)-2-phenylpropanoic acid
SMILES
c1(ccccc1)C(C)C(=O)O
Common name
(2R)-2-phenylpropanoic acid
IUPAC name
(2R)-2-phenylpropanoic acid
SMILES
c1(ccccc1)C(C)C(=O)O
INCHI
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1
FORMULA
C9H10O2
Common name
(2R)-2-phenylpropanoic acid
IUPAC name
(2R)-2-phenylpropanoic acid
Molecular weight
150.174
clogP
1.708
clogS
-1.431
Frequency
0.0014
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00440 | Fenoprofen |
|
Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Propionates; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Propionic Acid Derivatives; | For relief of the signs and symptoms of rheumatoid arthritis and osteoarthritis. Also for the relief of mild to moderate pain. |
| FDBD00730 | Suprofen |
|
Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Propionic Acid Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | Used as eye drops to inhibit the miosis (pupil constriction) that may occur during ocular surgery. |
| FDBD00863 | Ketoprofen |
|
Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; Propionic Acid Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; | For symptomatic treatment of acute and chronic rheumatoid arthritis, osteoarthritis, ankylosing spondylitis, primary dysmenorrhea and mild to moderate pain associated with musculotendinous trauma (sprains and strains), postoperative (including dental surgery) or postpartum pain. |
| FDBD00902 | Ibuprofen |
|
For symptomatic treatment of rheumatoid arthritis, juvenile rheumatoid arthritis and osteoarthritis. May be used to treat mild to moderate pain and for the management of dysmenorrhea. May be used to reduce fever. Has been used with some success for treating ankylosing spondylitis, gout and psoriatic arthritis. May reduce pain, fever and inflammation of pericarditis. May be used IV with opiates to relieve moderate to severe pain. Ibuprofen lysine may be used IV to treat patent ductus arteriosus (PDA) in premature neonates. |
4 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj2_ligand_2_0.mol2 | 2pj2 | 1 | -7.46 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj8_ligand_2_33.mol2 | 2pj8 | 1 | -7.45 | c1(ccccc1)[C@H](C)C(=O)O | 11 |
| 2pj9_ligand_2_25.mol2 | 2pj9 | 1 | -7.38 | C[C@@H](c1ccccc1)C(=O)O | 11 |
| 2piy_ligand_2_52.mol2 | 2piy | 1 | -7.37 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj6_ligand_2_42.mol2 | 2pj6 | 1 | -7.34 | [C@@H](C(=O)O)(c1ccccc1)C | 11 |
| 4rs0_ligand_1_2.mol2 | 4rs0 | 1 | -7.34 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
| 2pj7_ligand_2_25.mol2 | 2pj7 | 1 | -7.33 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
| 2pja_ligand_2_75.mol2 | 2pja | 1 | -7.26 | [C@H](C(=O)O)(C)c1ccccc1 | 11 |
| 1c2t_ligand_2_6.mol2 | 1c2t | 1 | -7.24 | [C@@H](C(=O)O)(c1ccccc1)C | 11 |
| 2pj8_ligand_1_7.mol2 | 2pj8 | 1 | -7.16 | c1(ccccc1)CC(=O)O | 10 |
126 ,
13
