Common name
benzonitrile
IUPAC name
benzonitrile
SMILES
c1ccc(cc1)C#N
Common name
benzonitrile
IUPAC name
benzonitrile
SMILES
c1ccc(cc1)C#N
INCHI
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
FORMULA
C7H5N
Common name
benzonitrile
IUPAC name
benzonitrile
Molecular weight
103.121
clogP
1.869
clogS
-1.652
Frequency
0.0041
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00860 | Letrozole |
|
Antineoplastic Agents; Aromatase Inhibitors; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors; | For the extended adjuvant treatment of early breast cancer in postmenopausal women who have received 5 years of adjuvant tamoxifen therapy. Also for first-line treatment of postmenopausal women with hormone receptor positive or hormone receptor unknown locally advanced or metastatic breast cancer. Also indicated for the treatment of advanced breast cancer in postmenopausal women with disease progression following antiestrogen therapy. |
| FDBD00977 | Bicalutamide |
|
Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Androgens; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For treatment (together with surgery or LHRH analogue) of advanced prostatic cancer. |
| FDBD01332 | Febuxostat |
|
Gout Suppressants; Antihyperuricemic Agents; Musculo-Skeletal System; Preparations Inhibiting Uric Acid Production; | For the treatment of hyperuricemia in patients with gout. |
| FDBD01383 | Alogliptin |
|
Hypoglycemic Agents; Dipeptidyl-Peptidase IV Inhibitors; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Blood Glucose Lowering Drugs, Excl. Insulins; Incretins; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. |
| FDBD01415 | Etravirine |
|
Reverse Transcriptase Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Non-Nucleoside Reverse Transcriptase Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | Indicated as an adjunct therapy in the treatment of adult HIV-1 infections resistant to therapy with other NNRTIs and antiretroviral agents. |
| FDBD01427 | Isavuconazonium |
|
CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated in the treatment of invasive aspergillosis and invasive mucormycosis. |
| FDBD01544 | Rilpivirine |
|
Anti-HIV Agents; Reverse Transcriptase Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Non-Nucleoside Reverse Transcriptase Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Treatment of HIV-1 infections in treatment-naive patients with HIV-1 RNA |
| FDBD01563 | Enzalutamide |
|
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Androgens; Cytochrome P-450 CYP2C9 Inhibitors; 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; | Enzalutamide is indicated for the treatment of patients with metastatic castration-resistant prostate cancer who have previously received docetaxel. |
| FDBD02170 | cyanophos |
|
Insecticide | Insecticide |
| FDBD02200 | cyanofenphos |
|
Insecticide | Insecticide |
12 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b65_ligand_frag_4.mol2 | 3b65 | 1 | -7.01 | c1ccc(cc1)C#N | 8 |
| 4o4g_ligand_frag_1.mol2 | 4o4g | 1 | -7.01 | c1ccc(cc1)C#N | 8 |
| 3m8p_ligand_frag_4.mol2 | 3m8p | 1 | -7.00 | c1ccc(cc1)C#N | 8 |
| 1etz_ligand_frag_5.mol2 | 1etz | 1 | -6.93 | c1ccc(cc1)C#N | 8 |
| 3b5r_ligand_frag_4.mol2 | 3b5r | 1 | -6.91 | c1ccc(cc1)C#N | 8 |
| 1zp5_ligand_frag_1.mol2 | 1zp5 | 1 | -6.89 | c1ccc(cc1)C#N | 8 |
| 3b66_ligand_frag_4.mol2 | 3b66 | 1 | -6.89 | c1ccc(cc1)C#N | 8 |
| 2i3z_ligand_frag_2.mol2 | 2i3z | 1 | -6.87 | c1ccccc1C#N | 8 |
| 2onc_ligand_frag_1.mol2 | 2onc | 1 | -6.87 | c1ccccc1C#N | 8 |
116 ,
12
