Common name
1-[(3-bromobenzofuran-5-yl)methyl]imidazole
IUPAC name
1-[(3-bromobenzofuran-5-yl)methyl]imidazole
SMILES
C(n1ccnc1)c2cc3c(coc3cc2)Br
Common name
1-[(3-bromobenzofuran-5-yl)methyl]imidazole
IUPAC name
1-[(3-bromobenzofuran-5-yl)methyl]imidazole
SMILES
C(n1ccnc1)c2cc3c(coc3cc2)Br
INCHI
InChI=1S/C12H9BrN2O/c13-11-7-16-12-2-1-9(5-10(11)12)6-15-4-3-14-8-15/h1-5,7-8H,6H2
FORMULA
C12H9BrN2O
Common name
1-[(3-bromobenzofuran-5-yl)methyl]imidazole
IUPAC name
1-[(3-bromobenzofuran-5-yl)methyl]imidazole
Molecular weight
278.125
clogP
1.788
clogS
-4.015
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
32.81
Number of Rings
3
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01147 | Saprisartan |
|
Angiotensin II Receptor Antagonists; | Saprisartan is used in the treatment of hypertension and heart failure. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2afx_ligand.mol2 | 2afx | 0.582278 | -6.89 | c1cncn1Cc1ccccc1 | 13 |
| 4d8n_ligand_2_0.mol2 | 4d8n | 0.582278 | -5.94 | [n+]1(cc[nH]c1)Cc1ccccc1 | 12 |
| 1s64_ligand_2_9.mol2 | 1s64 | 0.528736 | -6.48 | c1[n+](c[nH]c1)Cc1ccc(cc1)C#N | 14 |
| 1s63_ligand_2_9.mol2 | 1s63 | 0.528736 | -6.03 | c1[n+](c[nH]c1)Cc1ccc(cc1)C#N | 14 |
| 1n9a_ligand_2_7.mol2 | 1n9a | 0.528736 | -5.71 | c1c(ccc(c1)C#N)C[n+]1c[nH]cc1 | 14 |
| 4d8n_ligand_3_0.mol2 | 4d8n | 0.522727 | -6.11 | [n+]1(cc[nH]c1C)Cc1ccccc1 | 13 |
100 ,
11
