KEGG   DRUG: ErlotinibHelp
Entry
D07907                      Drug                                   

Name
Erlotinib (INN)
Formula
C22H23N3O4
Exact mass
393.1689
Mol weight
393.4357
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Enzyme substrate
 DG01892  CYP1A2 substrate
 DG01633  CYP3A substrate
Remark
ATC code: L01XE03
Chemical structure group: DG00711
Product (DG00711): D04023<JP/US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
Target
EGFR [HSA:1956] [KO:K04361]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05212  Pancreatic cancer
hsa05223  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
Interaction
Drug interaction
Structure map
map07045  Antineoplastics - protein kinases inhibitors
Other map
map01521  EGFR tyrosine kinase inhibitor resistance
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE03 Erlotinib
      D07907  Erlotinib (INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Erlotinib
    D07907  Erlotinib (INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D07907  Erlotinib (INN)
BRITE hierarchy
Other DBs
CAS: 183321-74-6
PubChem: 96024603
ChEBI: 114785
DrugBank: DB00530
LigandBox: D07907
KCF data Show

ATOM        29
            1   C8x C    18.6900  -14.7700
            2   N5x N    18.6900  -16.1700
            3   C8y C    20.0200  -16.8700
            4   C8y C    21.2100  -16.1700
            5   C8y C    21.2100  -14.7700
            6   N5x N    20.0200  -14.0700
            7   C8x C    22.4000  -16.8700
            8   C8y C    23.5900  -16.1700
            9   C8y C    23.5900  -14.7700
            10  C8x C    22.4000  -14.0700
            11  N1b N    20.0200  -18.2000
            12  C8y C    21.2100  -18.9000
            13  C8x C    21.2100  -20.3000
            14  C8x C    22.4000  -21.0700
            15  C8y C    23.5900  -20.3000
            16  C8x C    23.5900  -18.9000
            17  C8x C    22.4000  -18.2000
            18  C3b C    24.7800  -21.0000
            19  C3a C    26.0400  -21.7700
            20  O2a O    24.7800  -14.0700
            21  C1b C    26.0400  -14.7700
            22  C1b C    27.2300  -14.0700
            23  O2a O    28.4200  -14.7700
            24  C1a C    29.6800  -14.0700
            25  O2a O    24.7800  -16.8700
            26  C1b C    26.0400  -16.1700
            27  C1b C    27.2300  -16.8700
            28  O2a O    28.4200  -16.1700
            29  C1a C    29.6800  -16.8700
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 3
            22    9  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1

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