Common name
N-ethyl-N-methyl-prop-2-yn-1-amine
IUPAC name
N-ethyl-N-methyl-prop-2-yn-1-amine
SMILES
C(C)N(C)CC#C
Common name
N-ethyl-N-methyl-prop-2-yn-1-amine
IUPAC name
N-ethyl-N-methyl-prop-2-yn-1-amine
SMILES
C(C)N(C)CC#C
INCHI
InChI=1S/C6H11N/c1-4-6-7(3)5-2/h1H,5-6H2,2-3H3
FORMULA
C6H11N
Common name
N-ethyl-N-methyl-prop-2-yn-1-amine
IUPAC name
N-ethyl-N-methyl-prop-2-yn-1-amine
Molecular weight
97.158
clogP
0.491
clogS
-0.799
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00890 | Selegiline |
|
Antiparkinson Agents; Neuroprotective Agents; Monoamine Oxidase Inhibitors; Antidyskinetics; Dopaminergics; Nervous System; Antidepressants; Psychoanaleptics; Anti-Parkinson Drugs; Dopaminergic Agents; Monoamine Oxidase B Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | Monotherapy for initial treatment of Parkinson's disease, as well as an adjunct therapy in patients with a decreased response to levodopa/carbadopa. Also used for the palliative treatment of mild to moderate Alzheimer's disease and at higher doses, for the treatment of depression. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qvx_ligand_2_13.mol2 | 4qvx | 0.818182 | -5.05 | C(C#C)[NH+](C)C | 6 |
| 1ci7_ligand_3_38.mol2 | 1ci7 | 0.818182 | -4.95 | C(C#C)[NH2+]C | 5 |
| 1jqe_ligand_4_125.mol2 | 1jqe | 0.545455 | -6.44 | C(C)[NH+](CC)CC | 7 |
| 2q9y_ligand_4_0.mol2 | 2q9y | 0.545455 | -6.43 | C(C)[N+](C)(CC)CC | 8 |
| 4b7z_ligand_4_31.mol2 | 4b7z | 0.545455 | -6.40 | C(C)[NH+](CC)CC | 7 |
| 4b80_ligand_4_31.mol2 | 4b80 | 0.545455 | -6.36 | [NH+](CC)(CC)CC | 7 |
| 4b82_ligand_4_14.mol2 | 4b82 | 0.545455 | -6.36 | C(C)[NH+](CC)CC | 7 |
| 4b81_ligand_4_31.mol2 | 4b81 | 0.545455 | -6.35 | [NH+](CC)(CC)CC | 7 |
| 4b85_ligand_4_14.mol2 | 4b85 | 0.545455 | -6.33 | C(C)[NH+](CC)CC | 7 |
| 2q9y_ligand_3_6.mol2 | 2q9y | 0.545455 | -6.32 | C(C)[NH+](CC)CC | 7 |
242 ,
25
