Responsive image

Common name


Erlotinib

IUPAC name


N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

SMILES


COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1

Compound class


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;

Therapeutic area


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.

Common name


Erlotinib

IUPAC name


N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

SMILES


COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1

INCHI


InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)

FORMULA


C22H23N3O4

Responsive image

Common name


Erlotinib

IUPAC name


N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

Molecular weight


393.436

clogP


4.062

clogS


-6.203

HBond Acceptor


6

HBond Donor


1

Total Polar
Surface Area


74.73

Number of Rings


3

Rotatable Bond


11

Drug ID Common name Structure CAS SMILE Frequency
FDBF00005 benzene Responsive image c1ccccc1 0.2824
FDBF00158 methoxymethane Responsive image COC 0.0374
FDBF00168 methoxyethane Responsive image CCOC 0.0254
FDBF00709 7-methoxyquinazoline Responsive image O(C)c1ccc2c(c1)ncnc2 0.0010
FDBF00711 quinazolin-4-amine Responsive image n1c2c(cccc2)c(nc1)N 0.0031
FDBF00720 quinazoline Responsive image n1c2c(cccc2)cnc1 0.0017
FDBF01198 ethynylbenzene Responsive image c1cc(ccc1)C#C 0.0003
FDBF01199 quinazolin-7-ol Responsive image n1c2c(ccc(c2)O)cnc1 0.0010
FDBF01200 N-phenylquinazolin-4-amine Responsive image c1(ccccc1)Nc2c3c(ncn2)cccc3 0.0003
FDBF01204 4-anilinoquinazolin-7-ol Responsive image c1(ccccc1)Nc2c3c(ncn2)cc(cc3)O 0.0003
23 , 3