Common name
(2S)-2-aminopropanal
IUPAC name
(2S)-2-aminopropanal
SMILES
C(C)(N)C=O
Common name
(2S)-2-aminopropanal
IUPAC name
(2S)-2-aminopropanal
SMILES
C(C)(N)C=O
INCHI
InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1
FORMULA
C3H7NO
Common name
(2S)-2-aminopropanal
IUPAC name
(2S)-2-aminopropanal
Molecular weight
73.094
clogP
-0.475
clogS
0.231
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
0
Rotatable Bond
1
| 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 |
|---|---|---|---|---|---|
| 4tww_ligand_1_1.mol2 | 4tww | 1 | -5.52 | [NH3+][C@H](C=O)C | 5 |
| 4twy_ligand_1_2.mol2 | 4twy | 1 | -5.30 | [NH3+][C@H](C=O)C | 5 |
| 4wy3_ligand_1_0.mol2 | 4wy3 | 1 | -5.19 | C[C@@H](C=O)[NH3+] | 5 |
| 2jg8_ligand_1_0.mol2 | 2jg8 | 1 | -4.93 | C[C@H]([NH3+])C=O | 5 |
| 4tww_ligand_frag_4.mol2 | 4tww | 0.75 | -5.10 | [NH3+]CC=O | 4 |
| 4r18_ligand_frag_0.mol2 | 4r18 | 0.75 | -5.07 | [NH3+]CC=O | 4 |
| 4rhx_ligand_1_3.mol2 | 4rhx | 0.75 | -4.93 | [NH3+]CC=O | 4 |
| 4twy_ligand_frag_4.mol2 | 4twy | 0.75 | -4.91 | [NH3+]CC=O | 4 |
| 4wy3_ligand_frag_0.mol2 | 4wy3 | 0.75 | -4.81 | O=CC[NH3+] | 4 |
| 2jg8_ligand_frag_0.mol2 | 2jg8 | 0.75 | -4.67 | [NH3+]CC=O | 4 |
1634 ,
164
