
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

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 |
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c1ccccc1 | 0.2824 |
FDBF00158 | methoxymethane |
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COC | 0.0374 |
FDBF00168 | methoxyethane |
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CCOC | 0.0254 |
FDBF00709 | 7-methoxyquinazoline |
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O(C)c1ccc2c(c1)ncnc2 | 0.0010 |
FDBF00711 | quinazolin-4-amine |
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n1c2c(cccc2)c(nc1)N | 0.0031 |
FDBF00720 | quinazoline |
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n1c2c(cccc2)cnc1 | 0.0017 |
FDBF01198 | ethynylbenzene |
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c1cc(ccc1)C#C | 0.0003 |
FDBF01199 | quinazolin-7-ol |
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n1c2c(ccc(c2)O)cnc1 | 0.0010 |
FDBF01200 | N-phenylquinazolin-4-amine |
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c1(ccccc1)Nc2c3c(ncn2)cccc3 | 0.0003 |
FDBF01204 | 4-anilinoquinazolin-7-ol |
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c1(ccccc1)Nc2c3c(ncn2)cc(cc3)O | 0.0003 |