Common name
(2S)-2-amino-1-(3-chlorophenyl)propan-1-one
IUPAC name
(2S)-2-amino-1-(3-chlorophenyl)propan-1-one
SMILES
C(C)(N)C(=O)c1cc(ccc1)Cl
Common name
(2S)-2-amino-1-(3-chlorophenyl)propan-1-one
IUPAC name
(2S)-2-amino-1-(3-chlorophenyl)propan-1-one
SMILES
C(C)(N)C(=O)c1cc(ccc1)Cl
INCHI
InChI=1S/C9H10ClNO/c1-6(11)9(12)7-3-2-4-8(10)5-7/h2-6H,11H2,1H3/t6-/m0/s1
FORMULA
C9H10ClNO
Common name
(2S)-2-amino-1-(3-chlorophenyl)propan-1-one
IUPAC name
(2S)-2-amino-1-(3-chlorophenyl)propan-1-one
Molecular weight
183.635
clogP
2.109
clogS
-2.433
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
1
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 4knn_ligand_2_1.mol2 | 4knn | 0.708333 | -6.95 | C(=O)(c1cc(Cl)ccc1)C | 10 |
| 4knm_ligand_2_4.mol2 | 4knm | 0.708333 | -6.90 | c1c(cccc1C(=O)C)Cl | 10 |
| 4kp5_ligand_2_1.mol2 | 4kp5 | 0.708333 | -6.89 | CC(=O)c1cc(Cl)ccc1 | 10 |
| 4knj_ligand_2_1.mol2 | 4knj | 0.708333 | -6.86 | CC(=O)c1cc(Cl)ccc1 | 10 |
| 4kni_ligand_2_4.mol2 | 4kni | 0.708333 | -6.80 | c1c(cccc1C(=O)C)Cl | 10 |
| 4piq_ligand_2_0.mol2 | 4piq | 0.703704 | -7.09 | c1(cc(cc(c1)Cl)Cl)CC(=O)N | 12 |
| 4pis_ligand_2_0.mol2 | 4pis | 0.703704 | -7.00 | c1(cc(cc(c1)CC(=O)N)Cl)Cl | 12 |
| 4crd_ligand_3_33.mol2 | 4crd | 0.690909 | -7.12 | c1cc(cc(c1)CCC(=O)N)Cl | 12 |
| 4x6o_ligand_3_0.mol2 | 4x6o | 0.690909 | -7.12 | c1(cccc(Cl)c1)CCC(=O)N | 12 |
102 ,
11
