Common name
2-(trifluoromethyl)benzonitrile
IUPAC name
2-(trifluoromethyl)benzonitrile
SMILES
c1cc(c(cc1)C#N)C(F)(F)F
Common name
2-(trifluoromethyl)benzonitrile
IUPAC name
2-(trifluoromethyl)benzonitrile
SMILES
c1cc(c(cc1)C#N)C(F)(F)F
INCHI
InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H
FORMULA
C8H4F3N
Common name
2-(trifluoromethyl)benzonitrile
IUPAC name
2-(trifluoromethyl)benzonitrile
Molecular weight
171.119
clogP
2.804
clogS
-2.759
Frequency
0.0007
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| 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. |
| 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. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b5r_ligand_1_4.mol2 | 3b5r | 1 | -7.39 | c1cc(c(cc1)C#N)C(F)(F)F | 12 |
| 3b66_ligand_1_4.mol2 | 3b66 | 1 | -7.38 | C(F)(F)(F)c1ccccc1C#N | 12 |
| 1z95_ligand_1_4.mol2 | 1z95 | 1 | -7.33 | C(F)(F)(F)c1ccccc1C#N | 12 |
| 3g8o_ligand_1_0.mol2 | 3g8o | 1 | -7.15 | C(F)(F)(F)c1ccccc1C#N | 12 |
| 3g8o_ligand_2_3.mol2 | 3g8o | 0.731707 | -7.12 | C(F)(F)(F)c1cc(ccc1C#N)N | 13 |
| 2i80_ligand_1_0.mol2 | 2i80 | 0.666667 | -7.23 | c1(ccccc1)C(F)(F)F | 10 |
| 4mm9_ligand_1_9.mol2 | 4mm9 | 0.666667 | -7.20 | c1ccc(cc1)C(F)(F)F | 10 |
231 ,
24
