Common name
(2R)-2-(3-formylphenyl)propanoic acid
IUPAC name
(2R)-2-(3-formylphenyl)propanoic acid
SMILES
O=Cc1cc(ccc1)C(C)C(=O)O
Common name
(2R)-2-(3-formylphenyl)propanoic acid
IUPAC name
(2R)-2-(3-formylphenyl)propanoic acid
SMILES
O=Cc1cc(ccc1)C(C)C(=O)O
INCHI
InChI=1S/C10H10O3/c1-7(10(12)13)9-4-2-3-8(5-9)6-11/h2-7H,1H3,(H,12,13)/t7-/m1/s1
FORMULA
C10H10O3
Common name
(2R)-2-(3-formylphenyl)propanoic acid
IUPAC name
(2R)-2-(3-formylphenyl)propanoic acid
Molecular weight
178.185
clogP
1.894
clogS
-1.548
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
54.37
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oty_ligand_1_0.mol2 | 4oty | 0.846154 | -7.59 | O=C(O)Cc1cc(ccc1)C | 11 |
| 2pj2_ligand_2_0.mol2 | 2pj2 | 0.769231 | -7.46 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj8_ligand_2_33.mol2 | 2pj8 | 0.769231 | -7.45 | c1(ccccc1)[C@H](C)C(=O)O | 11 |
| 2pj9_ligand_2_25.mol2 | 2pj9 | 0.769231 | -7.38 | C[C@@H](c1ccccc1)C(=O)O | 11 |
| 2piy_ligand_2_52.mol2 | 2piy | 0.769231 | -7.37 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj6_ligand_2_42.mol2 | 2pj6 | 0.769231 | -7.34 | [C@@H](C(=O)O)(c1ccccc1)C | 11 |
| 4rs0_ligand_1_2.mol2 | 4rs0 | 0.769231 | -7.34 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
| 2pj7_ligand_2_25.mol2 | 2pj7 | 0.769231 | -7.33 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
| 2pja_ligand_2_75.mol2 | 2pja | 0.769231 | -7.26 | [C@H](C(=O)O)(C)c1ccccc1 | 11 |
| 1c2t_ligand_2_6.mol2 | 1c2t | 0.769231 | -7.24 | [C@@H](C(=O)O)(c1ccccc1)C | 11 |
101 ,
11
