Common name
(1-methylpyrrol-2-yl)-(p-tolyl)methanone
IUPAC name
(1-methylpyrrol-2-yl)-(p-tolyl)methanone
SMILES
n1(cccc1C(=O)c2ccc(cc2)C)C
Common name
(1-methylpyrrol-2-yl)-(p-tolyl)methanone
IUPAC name
(1-methylpyrrol-2-yl)-(p-tolyl)methanone
SMILES
n1(cccc1C(=O)c2ccc(cc2)C)C
INCHI
InChI=1S/C13H13NO/c1-10-5-7-11(8-6-10)13(15)12-4-3-9-14(12)2/h3-9H,1-2H3
FORMULA
C13H13NO
Common name
(1-methylpyrrol-2-yl)-(p-tolyl)methanone
IUPAC name
(1-methylpyrrol-2-yl)-(p-tolyl)methanone
Molecular weight
210.336
clogP
2.503
clogS
-2.749
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
21.51
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00373 | Tolmetin |
|
Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Musculo-Skeletal System; Acetic Acid Derivatives and Related Substances; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; | For the relief of signs and symptoms of rheumatoid arthritis and osteoarthritis, including the treatment of acute flares long-term management. Also for treatment of juvenile rheumatoid arthritis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ir5_ligand_frag_0.mol2 | 4ir5 | 0.942857 | -6.97 | CC(=O)[C@H]1CC[C@@H]2CCCC[N@@H+]12 | 12 |
| 4ir6_ligand_frag_0.mol2 | 4ir6 | 0.942857 | -6.88 | CC(=O)[C@H]1CC[C@@H]2CCCC[N@@H+]12 | 12 |
| 4rvr_ligand_frag_3.mol2 | 4rvr | 0.942857 | -6.85 | C1C[C@H]2[N@@H+](CC1)[C@H](C(=O)C)CC2 | 12 |
| 2c0o_ligand_frag_4.mol2 | 2c0o | 0.85 | -7.64 | NC(=O)[C@@H]1[N@H+]([C@@H]2[C@@H](C1)CCCC2)C | 13 |
| 2bq7_ligand_2_1.mol2 | 2bq7 | 0.85 | -7.47 | C1C[C@@H]2[C@H](CC1)C[C@@H]([N@@H+]2CC1CCCCC1)C(=O)N | 19 |
| 1lqd_ligand_1_0.mol2 | 1lqd | 0.85 | -6.36 | C1C[C@@H]2[C@H]([C@@H](C1)C)C[C@H]([N@@H+]2C)C(=O)N | 14 |
| 1lpz_ligand_1_0.mol2 | 1lpz | 0.85 | -6.35 | C1C[C@@H]2[C@H]([C@@H](C1)C)C[C@@H]([N@@H+]2C)C(=O)N | 14 |
| 2bq7_ligand_1_0.mol2 | 2bq7 | 0.85 | -6.16 | C1C[C@@H]2[C@H](CC1)C[C@@H]([N@@H+]2C)C(=O)N | 13 |
| 2bqw_ligand_1_0.mol2 | 2bqw | 0.85 | -6.12 | C1C[C@@H]2[C@H](CC1)C[C@H]([N@H+]2C)C(=O)N | 13 |
103 ,
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