Common name
(2S)-2-(tert-butylamino)propanal
IUPAC name
(2S)-2-(tert-butylamino)propanal
SMILES
C(C)(NC(C)(C)C)C=O
Common name
(2S)-2-(tert-butylamino)propanal
IUPAC name
(2S)-2-(tert-butylamino)propanal
SMILES
C(C)(NC(C)(C)C)C=O
INCHI
InChI=1S/C7H15NO/c1-6(5-9)8-7(2,3)4/h5-6,8H,1-4H3/t6-/m0/s1
FORMULA
C7H15NO
Common name
(2S)-2-(tert-butylamino)propanal
IUPAC name
(2S)-2-(tert-butylamino)propanal
Molecular weight
129.200
clogP
0.835
clogS
-1.488
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01003 | Bupropion |
|
Antidepressive Agents, Second-Generation; Dopamine Uptake Inhibitors; Alimentary Tract and Metabolism; Nervous System; Antidepressants; Psychoanaleptics; Centrally Acting Antiobesity Products; Antiobesity Preparations, Excl. Diet Products; 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 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; | For the treatment of depression and as aid to smoking cessation. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ogz_ligand_3_31.mol2 | 2ogz | 0.923077 | -5.69 | CC(C)[NH2+]CC=O | 7 |
| 3feg_ligand_4_111.mol2 | 3feg | 0.846154 | -5.89 | C(=O)C[N+](CC)(C)C | 8 |
| 4tww_ligand_2_5.mol2 | 4tww | 0.846154 | -5.50 | [NH2+]([C@H](C=O)C)C | 6 |
| 2ogz_ligand_2_18.mol2 | 2ogz | 0.846154 | -5.43 | C(C)[NH2+]CC=O | 6 |
| 4twy_ligand_2_10.mol2 | 4twy | 0.846154 | -5.30 | [NH2+]([C@H](C=O)C)C | 6 |
| 4wy3_ligand_2_1.mol2 | 4wy3 | 0.846154 | -5.18 | C[NH2+][C@@H](C)C=O | 6 |
| 4rhx_ligand_4_220.mol2 | 4rhx | 0.846154 | -5.13 | C([N@@H+](CC=O)C)C | 7 |
| 4rhx_ligand_3_66.mol2 | 4rhx | 0.846154 | -5.06 | C([NH2+]CC=O)C | 6 |
| 4rhx_ligand_4_385.mol2 | 4rhx | 0.846154 | -5.04 | C[N@@H+](CC=O)CC | 7 |
| 4rhx_ligand_3_166.mol2 | 4rhx | 0.846154 | -4.97 | [NH2+](CC=O)CC | 6 |
105 ,
11
