Common name
3-hydroxy-N,2-dimethyl-benzamide
IUPAC name
3-hydroxy-N,2-dimethyl-benzamide
SMILES
O=C(NC)c1c(c(ccc1)O)C
Common name
3-hydroxy-N,2-dimethyl-benzamide
IUPAC name
3-hydroxy-N,2-dimethyl-benzamide
SMILES
O=C(NC)c1c(c(ccc1)O)C
INCHI
InChI=1S/C9H11NO2/c1-6-7(9(12)10-2)4-3-5-8(6)11/h3-5,11H,1-2H3,(H,10,12)
FORMULA
C9H11NO2
Common name
3-hydroxy-N,2-dimethyl-benzamide
IUPAC name
3-hydroxy-N,2-dimethyl-benzamide
Molecular weight
165.189
clogP
1.360
clogS
-2.135
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00108 | Nelfinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used in combination with other antiviral drugs in the treatment of HIV in both adults and children. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mrw_ligand_2_0.mol2 | 1mrw | 1 | -6.87 | CNC(=O)c1cccc(c1C)O | 12 |
| 1msm_ligand_2_0.mol2 | 1msm | 1 | -6.87 | CNC(=O)c1cccc(c1C)O | 12 |
| 1mrx_ligand_2_0.mol2 | 1mrx | 1 | -6.76 | c1ccc(c(c1O)C)C(=O)NC | 12 |
| 1kzk_ligand_2_0.mol2 | 1kzk | 1 | -6.72 | C(=O)(NC)c1c(c(ccc1)O)C | 12 |
| 2r5q_ligand_2_37.mol2 | 2r5q | 1 | -6.69 | N(C(=O)c1cccc(c1C)O)C | 12 |
| 1msn_ligand_2_0.mol2 | 1msn | 1 | -6.67 | C(=O)(NC)c1cccc(c1C)O | 12 |
| 2anl_ligand_2_0.mol2 | 2anl | 1 | -6.64 | C(=O)(NC)c1cccc(c1C)O | 12 |
| 3ekx_ligand_1_5.mol2 | 3ekx | 1 | -6.63 | CNC(=O)c1cccc(c1C)O | 12 |
| 3el5_ligand_2_37.mol2 | 3el5 | 1 | -6.59 | CNC(=O)c1cccc(c1C)O | 12 |
| 1ohr_ligand_2_35.mol2 | 1ohr | 1 | -6.57 | c1(c(c(ccc1)O)C)C(=O)NC | 12 |
104 ,
11
