Common name
3-bromo-2,6-dimethoxy-N-methyl-benzamide
IUPAC name
3-bromo-2,6-dimethoxy-N-methyl-benzamide
SMILES
CNC(=O)c1c(c(ccc1OC)Br)OC
Common name
3-bromo-2,6-dimethoxy-N-methyl-benzamide
IUPAC name
3-bromo-2,6-dimethoxy-N-methyl-benzamide
SMILES
CNC(=O)c1c(c(ccc1OC)Br)OC
INCHI
InChI=1S/C10H12BrNO3/c1-12-10(13)8-7(14-2)5-4-6(11)9(8)15-3/h4-5H,1-3H3,(H,12,13)
FORMULA
C10H12BrNO3
Common name
3-bromo-2,6-dimethoxy-N-methyl-benzamide
IUPAC name
3-bromo-2,6-dimethoxy-N-methyl-benzamide
Molecular weight
274.111
clogP
2.122
clogS
-3.589
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
47.56
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00288 | Remoxipride |
|
Antipsychotic Agents; Dopamine Antagonists; Nervous System; Psycholeptics; Benzamides; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Remoxipride is an atypical antipsychotic once used for the treatment of schizophrenia. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngr_ligand_4_966.mol2 | 4ngr | 0.753425 | -6.01 | c1(cc(Br)ccc1C(=O)NC)OC | 13 |
| 2v13_ligand_4_1379.mol2 | 2v13 | 0.720588 | -6.64 | COc1ccccc1C(=O)NC | 12 |
| 2v12_ligand_4_1695.mol2 | 2v12 | 0.720588 | -6.59 | COc1ccccc1C(=O)NC | 12 |
| 4ngp_ligand_4_2056.mol2 | 4ngp | 0.720588 | -6.20 | CNC(=O)c1c(cccc1)OC | 12 |
| 4ngr_ligand_5_1946.mol2 | 4ngr | 0.6875 | -6.27 | c1(cc(Br)ccc1C(=O)NC)OCC | 14 |
| 2v12_ligand_5_5565.mol2 | 2v12 | 0.680556 | -6.87 | CCNC(=O)c1c(cccc1)OC | 13 |
| 4ngp_ligand_5_7260.mol2 | 4ngp | 0.680556 | -6.47 | CCNC(=O)c1c(cccc1)OC | 13 |
| 2xln_ligand_3_2.mol2 | 2xln | 0.680556 | -6.32 | O(C)c1c(C(=O)NCC)cccc1 | 13 |
| 2xln_ligand_3_1.mol2 | 2xln | 0.680556 | -6.25 | O(C)c1c(C(=O)NCC)cccc1 | 13 |
100 ,
11
