Common name
N-[3-(trifluoromethyl)phenyl]formamide
IUPAC name
N-[3-(trifluoromethyl)phenyl]formamide
SMILES
c1(cccc(c1)C(F)(F)F)NC=O
Common name
N-[3-(trifluoromethyl)phenyl]formamide
IUPAC name
N-[3-(trifluoromethyl)phenyl]formamide
SMILES
c1(cccc(c1)C(F)(F)F)NC=O
INCHI
InChI=1S/C8H6F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-5H,(H,12,13)
FORMULA
C8H6F3NO
Common name
N-[3-(trifluoromethyl)phenyl]formamide
IUPAC name
N-[3-(trifluoromethyl)phenyl]formamide
Molecular weight
189.135
clogP
2.223
clogS
-2.681
Frequency
0.0010
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00975 | Dutasteride |
|
Adrenergic alpha-Antagonists; 5-alpha Reductase Inhibitors; Genito Urinary System and Sex Hormones; Drugs Used in Benign Prostatic Hypertrophy; Testosterone-5-Alpha Reductase Inhibitors; Urological Agents; CYP3A4 Inhibitors; | For the treatment of symptomatic benign prostatic hyperplasia (BPH) in men with an enlarged prostate gland to improve symptoms, and reduce the risk of acute urinary retention and the need for surgery. |
| FDBD01336 | Nilotinib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 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; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the potential treatment of various leukemias, including chronic myeloid leukemia (CML). |
| FDBD01564 | Ponatinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; | Ponatinib is indicated for the treatment of adult patients with chronic phase, accelerated phase, or blast phase chronic myeloid leukemia (CML) that is resistant or intolerant to prior tyrosine kinase inhibitor therapy or Philadelphia chromosome positive acute lymphoblastic leukemia (Ph+ALL) that is resistant or intolerant to prior tyrosine kinase inhibitor therapy. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bys_ligand_2_7.mol2 | 3bys | 1 | -7.29 | C(F)(F)(F)c1cccc(c1)NC=O | 13 |
| 2p4i_ligand_2_7.mol2 | 2p4i | 1 | -7.22 | N(C=O)c1cccc(C(F)(F)F)c1 | 13 |
| 2hz0_ligand_2_12.mol2 | 2hz0 | 1 | -7.21 | C(F)(F)(F)c1cccc(c1)NC=O | 13 |
| 2oo8_ligand_2_30.mol2 | 2oo8 | 1 | -7.20 | c1cc(cc(c1)C(F)(F)F)NC=O | 13 |
| 2ofv_ligand_2_5.mol2 | 2ofv | 1 | -7.19 | c1(cc(ccc1)C(F)(F)F)NC=O | 13 |
| 2og8_ligand_2_10.mol2 | 2og8 | 1 | -7.13 | C(=O)Nc1cccc(c1)C(F)(F)F | 13 |
| 3ik3_ligand_2_11.mol2 | 3ik3 | 1 | -7.10 | C(=O)Nc1cccc(C(F)(F)F)c1 | 13 |
101 ,
11
