Common name
N-methyl-4-phenoxy-pyridine-2-carboxamide
IUPAC name
N-methyl-4-phenoxy-pyridine-2-carboxamide
SMILES
O(c1ccccc1)c2cc(ncc2)C(=O)NC
Common name
N-methyl-4-phenoxy-pyridine-2-carboxamide
IUPAC name
N-methyl-4-phenoxy-pyridine-2-carboxamide
SMILES
O(c1ccccc1)c2cc(ncc2)C(=O)NC
INCHI
InChI=1S/C13H12N2O2/c1-14-13(16)12-9-11(7-8-15-12)17-10-5-3-2-4-6-10/h2-9H,1H3,(H,14,16)
FORMULA
C13H12N2O2
Common name
N-methyl-4-phenoxy-pyridine-2-carboxamide
IUPAC name
N-methyl-4-phenoxy-pyridine-2-carboxamide
Molecular weight
228.247
clogP
2.070
clogS
-3.467
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
51.22
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00278 | Sorafenib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; 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; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Sorafenib is indicated for the treatment of unresectable hepatocellular carcinoma and advanced renal cell carcinoma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uwh_ligand_3_16.mol2 | 1uwh | 1 | -8.03 | O(c1ccccc1)c1ccnc(C(=O)NC)c1 | 17 |
| 3heg_ligand_3_16.mol2 | 3heg | 1 | -7.78 | N(C(=O)c1nccc(c1)Oc1ccccc1)C | 17 |
| 3gcs_ligand_3_16.mol2 | 3gcs | 1 | -7.74 | c1ccc(cc1)Oc1ccnc(c1)C(=O)NC | 17 |
| 3heg_ligand.mol2 | 3heg | 0.7 | -10.52 | c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC | 33 |
| 1uwh_ligand.mol2 | 1uwh | 0.7 | -10.50 | c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC | 33 |
| 3gcs_ligand.mol2 | 3gcs | 0.7 | -10.43 | c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC | 33 |
100 ,
11
