Common name
1-(4-chlorophenyl)-3-phenyl-urea
IUPAC name
1-(4-chlorophenyl)-3-phenyl-urea
SMILES
O=C(Nc1ccc(cc1)Cl)Nc2ccccc2
Common name
1-(4-chlorophenyl)-3-phenyl-urea
IUPAC name
1-(4-chlorophenyl)-3-phenyl-urea
SMILES
O=C(Nc1ccc(cc1)Cl)Nc2ccccc2
INCHI
InChI=1S/C13H11ClN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)
FORMULA
C13H11ClN2O
Common name
1-(4-chlorophenyl)-3-phenyl-urea
IUPAC name
1-(4-chlorophenyl)-3-phenyl-urea
Molecular weight
246.692
clogP
2.434
clogS
-4.226
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
Number of Rings
2
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 3heg_ligand_2_0.mol2 | 3heg | 1 | -8.77 | C(=O)(Nc1ccc(cc1)Cl)Nc1ccccc1 | 17 |
| 3gcs_ligand_2_0.mol2 | 3gcs | 1 | -8.68 | c1c(ccc(c1)Cl)NC(=O)Nc1ccccc1 | 17 |
| 1uwh_ligand_2_0.mol2 | 1uwh | 1 | -8.60 | c1(ccccc1)NC(=O)Nc1ccc(cc1)Cl | 17 |
| 2q1j_ligand_2_18.mol2 | 2q1j | 0.97561 | -7.11 | c1(ccc(cc1)Cl)NC(=O)NC | 12 |
| 3heg_ligand_1_0.mol2 | 3heg | 0.902439 | -7.13 | C(=O)(Nc1ccc(cc1)Cl)N | 11 |
| 3gcs_ligand_1_0.mol2 | 3gcs | 0.902439 | -7.10 | c1c(ccc(c1)Cl)NC(=O)N | 11 |
| 2q1j_ligand_1_2.mol2 | 2q1j | 0.902439 | -6.98 | c1(ccc(cc1)Cl)NC(=O)N | 11 |
| 1uwh_ligand_1_0.mol2 | 1uwh | 0.902439 | -6.90 | C(=O)(Nc1ccc(cc1)Cl)N | 11 |
149 ,
15
