Common name
8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
IUPAC name
8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES
Clc1cc2c(cc1)-n3cnnc3CN=C2
Common name
8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
IUPAC name
8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES
Clc1cc2c(cc1)-n3cnnc3CN=C2
INCHI
InChI=1S/C10H7ClN4/c11-8-1-2-9-7(3-8)4-12-5-10-14-13-6-15(9)10/h1-4,6H,5H2
FORMULA
C10H7ClN4
Common name
8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
IUPAC name
8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Molecular weight
219.650
clogP
1.097
clogS
-2.941
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
44.92
Number of Rings
3
Rotatable Bond
0
| 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. |
| FDBD01061 | Estazolam |
|
Anti-Anxiety Agents; Hypnotics and Sedatives; Anticonvulsants; GABA Modulators; Nervous System; Benzodiazepine Derivatives; Psycholeptics; CYP3A4 Inhibitors; | For the short-term management of insomnia characterized by difficulty in falling asleep, frequent nocturnal awakenings, and/or early morning awakenings. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yel_ligand_frag_2.mol2 | 2yel | 0.898734 | -7.32 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
| 2yek_ligand_frag_1.mol2 | 2yek | 0.898734 | -7.24 | C1=NCc2[n+](c3c1cccc3)c([nH]n2)C | 15 |
| 2yem_ligand_frag_2.mol2 | 2yem | 0.898734 | -7.24 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
| 2ydw_ligand_frag_2.mol2 | 2ydw | 0.898734 | -7.15 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
| 4qew_ligand_frag_3.mol2 | 4qew | 0.898734 | -7.14 | C1N=Cc2c([n+]3c1[nH]nc3C)cccc2 | 15 |
| 4qev_ligand_frag_2.mol2 | 4qev | 0.898734 | -7.10 | C1N=Cc2c([n+]3c1[nH]nc3C)cccc2 | 15 |
| 2yek_ligand_1_2.mol2 | 2yek | 0.830409 | -7.61 | C[C@@H]1N=Cc2c([n+]3c1n[nH]c3C)cccc2 | 16 |
104 ,
11
