Common name
5-bromo-2-methoxy-N-methyl-benzamide
IUPAC name
5-bromo-2-methoxy-N-methyl-benzamide
SMILES
CNC(=O)c1cc(ccc1OC)Br
Common name
5-bromo-2-methoxy-N-methyl-benzamide
IUPAC name
5-bromo-2-methoxy-N-methyl-benzamide
SMILES
CNC(=O)c1cc(ccc1OC)Br
INCHI
InChI=1S/C9H10BrNO2/c1-11-9(12)7-5-6(10)3-4-8(7)13-2/h3-5H,1-2H3,(H,11,12)
FORMULA
C9H10BrNO2
Common name
5-bromo-2-methoxy-N-methyl-benzamide
IUPAC name
5-bromo-2-methoxy-N-methyl-benzamide
Molecular weight
244.085
clogP
2.067
clogS
-3.317
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
38.33
Number of Rings
1
Rotatable Bond
2
| 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 | 0.820896 | -6.01 | c1(cc(Br)ccc1C(=O)NC)OC | 13 |
| 2v13_ligand_4_1379.mol2 | 2v13 | 0.790323 | -6.64 | COc1ccccc1C(=O)NC | 12 |
| 2v12_ligand_4_1695.mol2 | 2v12 | 0.790323 | -6.59 | COc1ccccc1C(=O)NC | 12 |
| 4ngp_ligand_4_2056.mol2 | 4ngp | 0.790323 | -6.20 | CNC(=O)c1c(cccc1)OC | 12 |
| 4ngr_ligand_5_1946.mol2 | 4ngr | 0.743243 | -6.27 | c1(cc(Br)ccc1C(=O)NC)OCC | 14 |
| 2v12_ligand_5_5565.mol2 | 2v12 | 0.742424 | -6.87 | CCNC(=O)c1c(cccc1)OC | 13 |
| 4ngp_ligand_5_7260.mol2 | 4ngp | 0.742424 | -6.47 | CCNC(=O)c1c(cccc1)OC | 13 |
| 2xln_ligand_3_2.mol2 | 2xln | 0.742424 | -6.32 | O(C)c1c(C(=O)NCC)cccc1 | 13 |
| 2xln_ligand_3_1.mol2 | 2xln | 0.742424 | -6.25 | O(C)c1c(C(=O)NCC)cccc1 | 13 |
| 4ngr_ligand_3_344.mol2 | 4ngr | 0.727273 | -6.03 | c1(cc(Br)ccc1C(=O)NC)O | 12 |
105 ,
11
