Common name
acetonitrile
IUPAC name
acetonitrile
SMILES
CC#N
Common name
acetonitrile
IUPAC name
acetonitrile
SMILES
CC#N
INCHI
InChI=1S/C2H3N/c1-2-3/h1H3
FORMULA
C2H3N
Common name
acetonitrile
IUPAC name
acetonitrile
Molecular weight
41.052
clogP
-0.188
clogS
-0.105
Frequency
0.0161
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
0
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00161 | Cefmetazole |
|
Anti-Bacterial Agents; Cephalosporins; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Second-Generation Cephalosporins; | For the treatment of infections caused by susceptible organisms. |
| FDBD00526 | Verapamil |
|
Anti-Arrhythmia Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors and Calcium Channel Blockers; Selective Calcium Channel Blockers With Direct Cardiac Effects; Phenylalkylamine Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypertension, angina, and cluster headache prophylaxis. |
| FDBD00931 | Diphenoxylate |
|
Analgesics, Opioid; Antidiarrheals; Antiperistaltic Agents; Alimentary Tract and Metabolism; Antidiarrheals, Intestinal Anti-Inflammatory/antiinfective Agents; Antipropulsives; | For as adjunctive therapy in the management of diarrhea. |
| FDBD01190 | Cefacetrile |
|
Anti-Bacterial Agents; Cephalosporins; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antibacterials for Intramammary Use; First-Generation Cephalosporins; | Cefacetrile is a broad-spectrum first generation cephalosporin antibiotic effective in Gram-positive and Gram-negative bacterial infections. |
| FDBD01218 | Difenoxin |
|
Motofen(R) is a combination of atropine, an anticholinergic drug, and difenoxin, an antidiarrheal drug. It has been used in many countries for many years as a second line opioid-agonist antidiarrheal, which exists an intermediate between loperamide and paragoric. [2] | |
| FDBD01222 | Fenproporex |
|
Fenproporex is used as an appetite suppressant, and anti-obesity agent [2]; however, due to substance abuse potential, it is an illicit substance in many countries. In some countries, such as Brazil, it is still prescribed -- often in the form of diet pills (ie. Brazilian Diet Pills) which combine amphetamines, benzodiazepines, antidepressants, diuretics and laxatives. | |
| FDBD01245 | Cinolazepam |
|
Hypnotics and Sedatives; Benzodiazepines; Nervous System; Benzodiazepine Derivatives; Psycholeptics; | For the management of anxiety disorders or for the short-term relief of the symptoms of anxiety or anxiety associated with depressive symptoms. |
| FDBD01546 | Estradiol valerate/Dienogest |
|
Indicated for use by women for pregnancy prevention. | |
| FDBD01552 | Ruxolitinib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; CYP3A4 Inhibitors; | Treatment of intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera (post-PV) myelofibrosis and post-essential thrombocythemia (post-ET) myelofibrosis. [Lexicomp] Myeolofibrosis is the proliferation of abnormal bone marrow stem cells which cause fibrosis (the excessive formation of connective tissue). |
| FDBD01560 | Tofacitinib |
|
For the treatment of moderate to severe rheumatoid arthritis which is resistant or intolerant to methotrexate therapy. It may also be used as an adjunct to methotrexate therapy, or other non-biologic disease-modifying antirheumatic drugs (DMARDS), when methotrexate alone is not sufficient. |
47 ,
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| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k2f_ligand_frag_1.mol2 | 4k2f | 1 | -5.63 | CC#N | 3 |
| 4k2g_ligand_frag_2.mol2 | 4k2g | 1 | -5.60 | CC#N | 3 |
| 1h07_ligand_frag_3.mol2 | 1h07 | 1 | -5.50 | C(#N)C | 3 |
| 2iw6_ligand_frag_3.mol2 | 2iw6 | 1 | -5.44 | CC#N | 3 |
| 2b5j_ligand_frag_5.mol2 | 2b5j | 1 | -5.43 | CC#N | 3 |
| 1x78_ligand_frag_1.mol2 | 1x78 | 1 | -5.41 | CC#N | 3 |
| 1x7e_ligand_frag_1.mol2 | 1x7e | 1 | -5.37 | CC#N | 3 |
| 3fup_ligand_frag_1.mol2 | 3fup | 1 | -5.37 | CC#N | 3 |
104 ,
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