Common name
N-[(1-methylbenzimidazol-2-yl)methyl]aniline
IUPAC name
N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILES
c1ccc(cc1)NCc2nc3c(n2C)cccc3
Common name
N-[(1-methylbenzimidazol-2-yl)methyl]aniline
IUPAC name
N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILES
c1ccc(cc1)NCc2nc3c(n2C)cccc3
INCHI
InChI=1S/C15H15N3/c1-18-14-10-6-5-9-13(14)17-15(18)11-16-12-7-3-2-4-8-12/h2-10,16H,11H2,1H3
FORMULA
C15H15N3
Common name
N-[(1-methylbenzimidazol-2-yl)methyl]aniline
IUPAC name
N-[(1-methylbenzimidazol-2-yl)methyl]aniline
Molecular weight
238.308
clogP
1.403
clogS
-4.094
Frequency
0.0003
HBond Acceptor
0
HBond Donor
2
Total PolarSurface Area
31.7
Number of Rings
3
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01435 | Dabigatran etexilate |
|
Antithrombins; Direct Thrombin Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; | Dabigatran is indicated for the prevention of venous thromboembolic events in patients who have undergone elective hip or knee replacement surgery (based on RE-NOVATE, RE-MODEL, and RE-MOBILIZE trials). In 2010, it was approved in the US and Canada for prevention of stroke and systemic embolism in patients with atrial fibrillation (approval based on the RE-LY trial). Contraindications: severe renal impairment (CrCL . |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ndz_ligand_1_8.mol2 | 1ndz | 0.685714 | -6.92 | c1cc2c(cc1)[n+](c([nH]2)C)C | 11 |
| 1g2m_ligand_1_4.mol2 | 1g2m | 0.685714 | -6.72 | [n+]1(c([nH]c2c1cccc2)C)C | 11 |
| 1g30_ligand_1_2.mol2 | 1g30 | 0.685714 | -6.66 | [nH]1c2c([n+](c1C)C)cccc2 | 11 |
| 1g32_ligand_1_2.mol2 | 1g32 | 0.685714 | -6.66 | [nH]1c2c([n+](c1C)C)cccc2 | 11 |
| 4jn2_ligand_1_2.mol2 | 4jn2 | 0.685714 | -6.65 | Cc1[nH]c2ccccc2[n+]1C | 11 |
| 1ktt_ligand_1_1.mol2 | 1ktt | 0.685714 | -6.56 | Cc1[n+](c2c([nH]1)cccc2)C | 11 |
| 1g2m_ligand_1_2.mol2 | 1g2m | 0.685714 | -6.44 | [nH]1c([n+](c2c1cccc2)C)C | 11 |
| 1g32_ligand_1_4.mol2 | 1g32 | 0.685714 | -6.38 | [n+]1(c([nH]c2c1cccc2)C)C | 11 |
| 1g2l_ligand_1_2.mol2 | 1g2l | 0.685714 | -6.35 | Cc1[nH]c2c([n+]1C)cccc2 | 11 |
100 ,
11
