Common name
ethyl (5R)-5-aminocyclohexene-1-carboxylate
IUPAC name
ethyl (5R)-5-aminocyclohexene-1-carboxylate
SMILES
NC1CC(=CCC1)C(=O)OCC
Common name
ethyl (5R)-5-aminocyclohexene-1-carboxylate
IUPAC name
ethyl (5R)-5-aminocyclohexene-1-carboxylate
SMILES
NC1CC(=CCC1)C(=O)OCC
INCHI
InChI=1S/C9H15NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h4,8H,2-3,5-6,10H2,1H3/t8-/m1/s1
FORMULA
C9H15NO2
Common name
ethyl (5R)-5-aminocyclohexene-1-carboxylate
IUPAC name
ethyl (5R)-5-aminocyclohexene-1-carboxylate
Molecular weight
169.221
clogP
0.983
clogS
-1.184
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
52.32
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00086 | Oseltamivir |
|
Antiviral Agents; Enzyme Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Neuraminidase Inhibitors; | Oseltamivir (Tamiflu) is for the treatment of uncomplicated acute illness due to influenza infection in patients 1 year and older who have been symptomatic for no more than 2 days. It is also used for the prophylaxis of influenza in adult patients and adolescents 13 years and older. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ks5_ligand_2_15.mol2 | 4ks5 | 0.694444 | -5.88 | C1C[C@@H](C=C(C1)C(=O)O)OC | 11 |
| 1qca_ligand.mol2 | 1qca | 0.630952 | -10.23 | C1C[C@H]([C@H]([C@@H]2CC[C@]3([C@H]([C@@]12C)[C@@H](C[C@@H]1[C@@]3(C[C@@H](/C/1=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)O)C)C)O | 38 |
| 4ks2_ligand_frag_4.mol2 | 4ks2 | 0.608696 | -6.19 | C1CC(=CCC1)C(=O)O | 9 |
| 4ks5_ligand_frag_2.mol2 | 4ks5 | 0.608696 | -5.89 | C1CCC=C(C1)C(=O)O | 9 |
| 4ks5_ligand_1_3.mol2 | 4ks5 | 0.591549 | -5.89 | C1C[C@@H](C=C(C1)C(=O)O)O | 10 |
| 4x49_ligand.mol2 | 4x49 | 0.578947 | -8.08 | C(=O)(O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC | 21 |
| 3cl0_ligand.mol2 | 3cl0 | 0.578947 | -7.96 | C(=O)(O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC | 21 |
| 2ya8_ligand.mol2 | 2ya8 | 0.578947 | -7.92 | C(=O)(O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC | 21 |
| 4cpy_ligand.mol2 | 4cpy | 0.578947 | -7.86 | C(=O)(O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC | 21 |
126 ,
13
