KEGG   DRUG: Etravirine
Entry
D04112                      Drug                                   

Name
Etravirine (JAN/USAN/INN);
Intelence (TN)
  Abbr
ETR
Product
  Generic
Formula
C20H15BrN6O
Exact mass
434.0491
Mol weight
435.2767
Structure
Class
Antiviral
 DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
 DG03107  Anti-HIV agent
  DG01656  HIV reverse transcriptase inhibitor
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
 DG01639  CYP2C19 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01643  CYP2C9 inhibitor
 DG01933  CYP2C19 inhibitor
Metabolizing enzyme inducer
 DG02853  CYP3A/CYP3A4 inducer
  DG01635  CYP3A4 inducer
Transporter inhibitor
 DG01622  ABCB1 inhibitor
Remark
Therapeutic category: 6250
ATC code: J05AG04
Product: D04112<JP/US>
Efficacy
Antiviral, Reverse transcriptase inhibitor
  Disease
HIV-1 infection [DS:H01563]
Target
HIV-1 reverse transcriptase [KO:K24802]
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
Interaction
CYP inhibition: CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
CYP induction: CYP3A4 [HSA:1576]
Transporter inhibition: ABCB1 [HSA:5243]
Structure map
map07053  Anti-HIV agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AG Non-nucleoside reverse transcriptase inhibitors
     J05AG04 Etravirine
      D04112  Etravirine (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Non-nucleoside Reverse Transcriptase Inhibitors (NNRTI)
   Etravirine
    D04112  Etravirine (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D04112  Etravirine (JAN/USAN/INN)
Antimicrobials [BR:br08307]
 Antivirals
  Genome replication inhibitor
   HIV reverse transcriptase inhibitor
    D04112  Etravirine (JAN/USAN/INN) <JP/US>
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Genome replication inhibitor
   HIV reverse transcriptase inhibitor
    D04112  Etravirine (JAN/USAN/INN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D04112
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D04112
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D04112
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D04112
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04112
 Drug transporters
  D04112
Other DBs
CAS: 269055-15-4
PubChem: 47206062
ChEBI: 63589
ChEMBL: CHEMBL308954
PDB-CCD: 65B[PDBj]
LigandBox: D04112
LinkDB
KCF data

ATOM        28
            1   O2a O    26.3574  -14.2326
            2   C8y C    28.2546  -13.5413
            3   N5x N    29.4434  -14.2276
            4   C8y C    30.6574  -13.5268
            5   N5x N    30.6575  -12.1249
            6   C8y C    29.4687  -11.4385
            7   C8y C    28.2547  -12.1394
            8   X   Br   27.0154  -11.4238
            9   N1a N    29.4686  -10.0270
            10  N1b N    31.8902  -14.2386
            11  C8y C    33.0928  -13.5444
            12  C8x C    34.2788  -14.2292
            13  C8x C    35.4928  -13.5284
            14  C8y C    35.4929  -12.1265
            15  C8x C    34.3069  -11.4416
            16  C8x C    33.0929  -12.1425
            17  C3b C    36.7229  -11.4163
            18  N3a N    37.9369  -10.7154
            19  C8y C    24.4602  -13.5409
            20  C8y C    24.4613  -12.1104
            21  C8x C    23.2494  -11.4094
            22  C8y C    22.0364  -12.1085
            23  C8x C    22.0354  -13.5391
            24  C8y C    23.2473  -14.2400
            25  C3b C    20.8354  -11.4138
            26  N3a N    19.6229  -10.7138
            27  C1a C    23.2461  -15.6100
            28  C1a C    25.6507  -11.4246
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     7   8 1
            9     6   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 3
            20    1  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 3
            29   24  27 1
            30   20  28 1

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