Common name
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
IUPAC name
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES
c1(ccccc1)C2=NCc3n(cnn3)-c4c2cc(cc4)Cl
Common name
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
IUPAC name
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES
c1(ccccc1)C2=NCc3n(cnn3)-c4c2cc(cc4)Cl
INCHI
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
FORMULA
C16H11ClN4
Common name
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
IUPAC name
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Molecular weight
295.746
clogP
2.530
clogS
-4.904
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
44.92
Number of Rings
4
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00413 | Adinazolam |
|
Antidepressive Agents; Nervous System; Benzodiazepine Derivatives; Anxiolytics; Psycholeptics; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | For the treatment of anxiety and status epilepticus. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yel_ligand_1_0.mol2 | 2yel | 0.897727 | -8.58 | c1ccc(cc1)C1=NCc2[nH]nc([n+]2c2ccccc12)C | 21 |
| 2yem_ligand_1_0.mol2 | 2yem | 0.897727 | -8.51 | c1ccc(cc1)C1=NCc2[nH]nc([n+]2c2ccccc12)C | 21 |
| 2ydw_ligand_1_0.mol2 | 2ydw | 0.897727 | -8.38 | c1ccc(cc1)C1=NCc2[nH]nc([n+]2c2ccccc12)C | 21 |
| 2yel_ligand_frag_2.mol2 | 2yel | 0.806818 | -7.32 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
| 2yek_ligand_frag_1.mol2 | 2yek | 0.806818 | -7.24 | C1=NCc2[n+](c3c1cccc3)c([nH]n2)C | 15 |
| 2yem_ligand_frag_2.mol2 | 2yem | 0.806818 | -7.24 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
| 2ydw_ligand_frag_2.mol2 | 2ydw | 0.806818 | -7.15 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
| 4qew_ligand_frag_3.mol2 | 4qew | 0.806818 | -7.14 | C1N=Cc2c([n+]3c1[nH]nc3C)cccc2 | 15 |
100 ,
11
