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
FDBF00041 ethanol Responsive image CCO 0.1474
FDBF00046 aniline Responsive image Nc1ccccc1 0.0247
FDBF00708 quinazolin-6-ol Responsive image Oc1cc2c(ncnc2)cc1 0.0007
FDBF00716 6-ethoxyquinazoline Responsive image O(CC)c1cc2c(ncnc2)cc1 0.0007
FDBF00805 2-methoxyethanol Responsive image C(OC)CO 0.0072
FDBF01202 4-anilinoquinazolin-6-ol Responsive image c1(ccccc1)Nc2c3c(ncn2)ccc(c3)O 0.0003
FDBF01203 7-ethoxyquinazoline Responsive image n1c2c(ccc(c2)OCC)cnc1 0.0003
FDBF01206 7-methoxy-N-phenyl-quinazolin-4-amine Responsive image COc1ccc2c(c1)ncnc2Nc3ccccc3 0.0003
FDBF01207 4-(3-ethynylanilino)quinazolin-7-ol Responsive image c1(cc(ccc1)C#C)Nc2c3c(ncn2)cc(cc3)O 0.0003
FDBF01208 6-methoxy-N-phenyl-quinazolin-4-amine Responsive image COc1cc2c(ncnc2Nc3ccccc3)cc1 0.0003
23 , 3