Common name
6-methoxy-N-phenyl-quinazolin-4-amine
IUPAC name
6-methoxy-N-phenyl-quinazolin-4-amine
SMILES
COc1cc2c(ncnc2Nc3ccccc3)cc1
Common name
6-methoxy-N-phenyl-quinazolin-4-amine
IUPAC name
6-methoxy-N-phenyl-quinazolin-4-amine
SMILES
COc1cc2c(ncnc2Nc3ccccc3)cc1
INCHI
InChI=1S/C15H13N3O/c1-19-12-7-8-14-13(9-12)15(17-10-16-14)18-11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17,18)
FORMULA
C15H13N3O
Common name
6-methoxy-N-phenyl-quinazolin-4-amine
IUPAC name
6-methoxy-N-phenyl-quinazolin-4-amine
Molecular weight
251.283
clogP
2.674
clogS
-4.667
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
47.04
Number of Rings
3
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00399 | Erlotinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of patients with locally advanced or metastatic non-small cell lung cancer after failure of at least one prior chemotherapy regimen. Also for use, in combination with gemcitabine, as the first-line treatment of patients with locally advanced, unresectable or metastatic pancreatic cancer. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vrx_ligand_3_110.mol2 | 2vrx | 1 | -8.19 | c1(ccccc1)Nc1c2c(ccc(OC)c2)ncn1 | 19 |
| 1di9_ligand_3_3.mol2 | 1di9 | 1 | -7.70 | O(C)c1cc2c(ncnc2Nc2ccccc2)cc1 | 19 |
| 4knx_ligand_3_9.mol2 | 4knx | 1 | -7.54 | c1(cc2c(cc1)ncnc2Nc1ccccc1)OC | 19 |
| 1kz8_ligand_3_36.mol2 | 1kz8 | 0.90411 | -6.46 | c1cc(ccc1)Nc1ncnc2c1cc(cc2)O | 18 |
| 4npv_ligand_3_2.mol2 | 4npv | 0.890411 | -6.77 | O(C)c1cc2c(cc1)ncnc2NC | 14 |
| 1h00_ligand_4_0.mol2 | 1h00 | 0.876712 | -7.39 | COc1ccc(Nc2ncncc2)cc1 | 15 |
| 1h07_ligand_4_67.mol2 | 1h07 | 0.876712 | -7.35 | N(c1ccc(OC)cc1)c1ccncn1 | 15 |
| 2iw6_ligand_4_64.mol2 | 2iw6 | 0.876712 | -7.26 | c1cc(ccc1OC)Nc1ccncn1 | 15 |
| 1v1k_ligand_4_146.mol2 | 1v1k | 0.876712 | -7.03 | c1cc(ncn1)Nc1ccc(cc1)OC | 15 |
| 2vrx_ligand_4_179.mol2 | 2vrx | 0.871795 | -8.26 | c1(ccccc1)Nc1c2c(cc(OC)cc2)ncn1 | 19 |
104 ,
11
