Common name
4-(3-ethynylanilino)quinazolin-6-ol
IUPAC name
4-(3-ethynylanilino)quinazolin-6-ol
SMILES
c1(cc(ccc1)C#C)Nc2c3c(ncn2)ccc(c3)O
Common name
4-(3-ethynylanilino)quinazolin-6-ol
IUPAC name
4-(3-ethynylanilino)quinazolin-6-ol
SMILES
c1(cc(ccc1)C#C)Nc2c3c(ncn2)ccc(c3)O
INCHI
InChI=1S/C16H11N3O/c1-2-11-4-3-5-12(8-11)19-16-14-9-13(20)6-7-15(14)17-10-18-16/h1,3-10,20H,(H,17,18,19)
FORMULA
C16H11N3O
Common name
4-(3-ethynylanilino)quinazolin-6-ol
IUPAC name
4-(3-ethynylanilino)quinazolin-6-ol
Molecular weight
261.278
clogP
2.846
clogS
-4.197
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
58.04
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 |
|---|---|---|---|---|---|
| 2bak_ligand_3_39.mol2 | 2bak | 0.797753 | -8.73 | Oc1ccc2ncnc(c2c1)Nc1ccccc1C | 19 |
| 1kz8_ligand_3_36.mol2 | 1kz8 | 0.795181 | -6.46 | c1cc(ccc1)Nc1ncnc2c1cc(cc2)O | 18 |
| 2vrx_ligand_3_110.mol2 | 2vrx | 0.733333 | -8.19 | c1(ccccc1)Nc1c2c(ccc(OC)c2)ncn1 | 19 |
| 1di9_ligand_3_3.mol2 | 1di9 | 0.733333 | -7.70 | O(C)c1cc2c(ncnc2Nc2ccccc2)cc1 | 19 |
| 4knx_ligand_3_9.mol2 | 4knx | 0.733333 | -7.54 | c1(cc2c(cc1)ncnc2Nc1ccccc1)OC | 19 |
| 3fqe_ligand_2_7.mol2 | 3fqe | 0.722892 | -7.41 | c1nc(ccn1)Nc1cccc(c1)C | 14 |
| 1xkk_ligand_3_110.mol2 | 1xkk | 0.72043 | -8.68 | c1ccc2ncnc(c2c1)Nc1ccc(c(Cl)c1)O | 19 |
| 3bbt_ligand_3_0.mol2 | 3bbt | 0.72043 | -8.30 | N(c1ncnc2ccccc12)c1ccc(O)c(Cl)c1 | 19 |
| 4btk_ligand_2_2.mol2 | 4btk | 0.704545 | -8.62 | N(c1ncnc2c1cccc2)c1cc(ccc1)O | 18 |
| 1di8_ligand_2_0.mol2 | 1di8 | 0.704545 | -8.61 | n1c(c2c(nc1)cccc2)Nc1cccc(c1)O | 18 |
100 ,
11
