KEGG   DRUG: Erlotinib
Entry
D07907                      Drug                                   

Name
Erlotinib (INN)
Formula
C22H23N3O4
Exact mass
393.1689
Mol weight
393.4357
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: L01EB02
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
Structure map
map07045  Antineoplastics - protein kinase 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
   L01E PROTEIN KINASE INHIBITORS
    L01EB Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors
     L01EB02 Erlotinib
      D07907  Erlotinib (INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D07907  Erlotinib (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07907
Other DBs
CAS: 183321-74-6
PubChem: 96024603
ChEBI: 114785
ChEMBL: CHEMBL553
DrugBank: DB00530
PDB-CCD: AQ4[PDBj]
LigandBox: D07907
LinkDB
KCF data

ATOM        29
            1   C8x C    13.1858  -13.0551
            2   N5x N    13.1858  -14.4518
            3   C8y C    14.5127  -15.1501
            4   C8y C    15.6999  -14.4518
            5   C8y C    15.6999  -13.0551
            6   N5x N    14.5127  -12.3568
            7   C8x C    16.8871  -15.1501
            8   C8y C    18.0743  -14.4518
            9   C8y C    18.0743  -13.0551
            10  C8x C    16.8871  -12.3568
            11  N1b N    14.5127  -16.4770
            12  C8y C    15.6999  -17.1754
            13  C8x C    15.6999  -18.5720
            14  C8y C    16.8871  -19.3402
            15  C8x C    18.0743  -18.5720
            16  C8x C    18.0743  -17.1754
            17  C8x C    16.8871  -16.4770
            18  O2a O    19.2615  -12.3568
            19  C1b C    20.5185  -13.0551
            20  C1b C    21.7057  -12.3568
            21  O2a O    22.8929  -13.0551
            22  C1a C    24.1499  -12.3568
            23  O2a O    19.2615  -15.1501
            24  C1b C    20.5185  -14.4518
            25  C1b C    21.7057  -15.1501
            26  O2a O    22.8929  -14.4518
            27  C1a C    24.1499  -15.1501
            28  C3b C    16.8868  -20.7199
            29  C3a C    16.8868  -22.1199
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    9  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25    8  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   14  28 1
            31   28  29 3

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