KEGG   DRUG: Icenticaftor
Entry
D12454                      Drug                                   
Name
Icenticaftor (USAN/INN)
Formula
C12H13F6N3O3
Exact mass
361.0861
Mol weight
361.24
Structure
Efficacy
CFTR modulator
Comment
Treatment of COPD and non-cystic bronchiectasis
Target
CFTR (ABCC7) [HSA:1080] [KO:K05031]
  Pathway
hsa02010  ABC transporters
hsa04971  Gastric acid secretion
hsa04972  Pancreatic secretion
hsa04976  Bile secretion
Brite
Target-based classification of drugs [BR:br08310]
 Transporters
  ABC transporters
   ABCC subfamily
    CFTR (ABCC7)
     D12454  Icenticaftor (USAN/INN)
Other DBs
CAS: 1334546-77-8
PubChem: 497620867
LinkDB
KCF data

ATOM        24
            1   C8y C    13.9300  -18.4100
            2   C8y C    13.9300  -19.8100
            3   C8x C    15.1424  -20.5100
            4   C8y C    16.3549  -19.8100
            5   C8y C    16.3549  -18.4100
            6   N5x N    15.1424  -17.7100
            7   O2a O    12.7176  -17.7100
            8   C1a C    11.5221  -18.4004
            9   C1d C    12.7176  -20.5100
            10  X   F    11.5051  -21.2100
            11  X   F    12.0176  -19.2976
            12  X   F    13.4176  -21.7224
            13  N1a N    17.5860  -20.5210
            14  C5a C    17.5860  -17.6990
            15  N1b N    18.7912  -18.3947
            16  O5a O    17.5857  -16.3101
            17  C1b C    19.9735  -17.7119
            18  C1d C    21.1675  -18.4012
            19  C1d C    22.3554  -17.7152
            20  O1a O    20.4675  -19.6136
            21  C1a C    21.8675  -19.6136
            22  X   F    23.5679  -17.0152
            23  X   F    21.6554  -16.5028
            24  X   F    23.0554  -18.9276
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13    4  13 1
            14    5  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1 #Up
            21   18  21 1 #Down
            22   19  22 1
            23   19  23 1
            24   19  24 1

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