KEGG   DRUG: Ivacaftor
Entry
D09916                      Drug                                   
Name
Ivacaftor (USAN/INN);
Kalydeco (TN)
Product
KALYDECO (Vertex Pharmaceuticals Incorporated)
Formula
C24H28N2O3
Exact mass
392.2100
Mol weight
392.49
Structure
Simcomp
Remark
ATC code: R07AX02
Product: D09916<US>
Product (mixture): D10685<US> D11042<US> D11700<US>
Efficacy
Cystic fibrosis transmembrane conductance regulator (CFTR) potentiator
  Disease
Cystic fibrosis (CFTR mutation) [DS:H00218]
Comment
CFTR gene mutations: G551D, G1244E, G1349D, G178R, G551S, S1251N, S1255P, S549N, or S549R
Target
CFTR (ABCC7) [HSA:1080] [KO:K05031]
  Pathway
hsa02010  ABC transporters
hsa04530  Tight junction
hsa04971  Gastric acid secretion
hsa04972  Pancreatic secretion
hsa04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R07 OTHER RESPIRATORY SYSTEM PRODUCTS
   R07A OTHER RESPIRATORY SYSTEM PRODUCTS
    R07AX Other respiratory system products
     R07AX02 Ivacaftor
      D09916  Ivacaftor (USAN/INN) <US>
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Cystic Fibrosis Agents
   Transmembrane Conductance Regulator Modulators
    Ivacaftor
     D09916  Ivacaftor (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Transporters
  ABC transporters
   ABCC subfamily
    CFTR (ABCC7)
     D09916  Ivacaftor (USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09916
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09916
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09916
Pharmacogenomic biomarkers [br08341.html]
 Germline mutations in genetic disorder treatments
  D09916
Other DBs
CAS: 873054-44-5
PubChem: 135626653
ChEBI: 66901
PDB-CCD: VX7[PDBj]
LigandBox: D09916
LinkDB
KCF data

ATOM        29
            1   C8x C     7.4900  -23.8000
            2   C8x C     7.4900  -22.4000
            3   C8x C     8.6800  -21.7000
            4   C8y C     9.9400  -22.4000
            5   C8y C     9.9400  -23.8000
            6   C8x C     8.6800  -24.5000
            7   C8y C    11.1300  -21.7000
            8   C8y C    12.3200  -22.4000
            9   C8x C    12.3200  -23.8000
            10  N4x N    11.1300  -24.5000
            11  C5a C    13.5100  -21.7000
            12  N1b N    14.7000  -22.4000
            13  C8y C    15.8900  -21.7000
            14  O5a O    13.5100  -20.3000
            15  O5x O    11.1300  -20.3000
            16  C8x C    15.8900  -20.3000
            17  C8y C    17.1500  -19.6000
            18  C8y C    18.3400  -20.3000
            19  C8x C    18.3400  -21.7000
            20  C8y C    17.1500  -22.4000
            21  C1d C    17.1500  -23.8000
            22  C1a C    18.3400  -24.5000
            23  C1a C    15.9600  -24.5000
            24  C1a C    17.1500  -25.2000
            25  O1a O    17.1500  -18.2000
            26  C1d C    19.5300  -19.6000
            27  C1a C    20.7200  -20.3000
            28  C1a C    19.5300  -18.2000
            29  C1a C    20.7900  -18.9000
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16    7  15 2
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
            27   17  25 1
            28   18  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1

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