Common name
(2S)-N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide
IUPAC name
(2S)-N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide
SMILES
c1(c(cccc1C)C)NC(=O)C2N(CCCC2)C
Common name
(2S)-N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide
IUPAC name
(2S)-N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide
SMILES
c1(c(cccc1C)C)NC(=O)C2N(CCCC2)C
INCHI
InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
FORMULA
C15H22N2O
Common name
(2S)-N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide
IUPAC name
(2S)-N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide
Molecular weight
246.348
clogP
2.669
clogS
-3.605
Frequency
0.0010
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
32.34
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00183 | Ropivacaine |
|
Anesthetics, Local; Anesthetics; Nervous System; Amides; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Used in obstetric anesthesia and regional anesthesia for surgery. |
| FDBD00184 | Bupivacaine |
|
Anesthetics, Local; Anesthetics; Nervous System; Amides; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the production of local or regional anesthesia or analgesia for surgery, for oral surgery procedures, for diagnostic and therapeutic procedures, and for obstetrical procedures. |
| FDBD00856 | Levobupivacaine |
|
Anesthetics, Local; Anesthetics; Nervous System; Amides; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors; | For the production of local or regional anesthesia for surgery and obstetrics, and for post-operative pain management. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_3_16.mol2 | 3cda | 0.797468 | -7.39 | c1(ccccc1)NC(=O)[C@H]1[N@@H+]([C@H](C)CC1)C(C)C | 18 |
| 3cda_ligand_2_1.mol2 | 3cda | 0.78481 | -6.70 | c1(ccccc1)NC(=O)[C@H]1[NH2+][C@@H](CC1)C | 15 |
| 3cda_ligand_3_11.mol2 | 3cda | 0.765432 | -6.78 | c1(ccccc1)NC(=O)[C@H]1[NH2+][C@@H](CC1)CC | 16 |
| 3cda_ligand_2_9.mol2 | 3cda | 0.759494 | -7.12 | c1(ccccc1)NC(=O)[C@H]1[N@@H+](CCC1)C(C)C | 17 |
| 2q6b_ligand_2_1.mol2 | 2q6b | 0.75 | -7.81 | c1(ccccc1)N1CCC[C@H]2CC[N@@H+](C(C)C)[C@@H]2C1=O | 20 |
| 2q6b_ligand_1_2.mol2 | 2q6b | 0.75 | -7.07 | c1(ccccc1)N1CCC[C@H]2CC[NH2+][C@@H]2C1=O | 17 |
| 5ak0_ligand_2_0.mol2 | 5ak0 | 0.746835 | -7.55 | c1(ccccc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
| 5ajx_ligand_2_14.mol2 | 5ajx | 0.746835 | -7.44 | c1ccc(cc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
| 4bbf_ligand_2_0.mol2 | 4bbf | 0.746835 | -7.14 | c1(ccccc1)NC(=O)[C@H]1CCC[NH2+]1 | 14 |
| 3cda_ligand_1_0.mol2 | 3cda | 0.746835 | -6.41 | c1(ccccc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
100 ,
11
