KEGG   DRUG: Obeticholic acid
Entry
D09360                      Drug                                   
Name
Obeticholic acid (JAN/USAN/INN);
Ocaliva (TN)
Product
OCALIVA (Intercept Pharmaceuticals)
Formula
C26H44O4
Exact mass
420.324
Mol weight
420.6252
Structure
Simcomp
Class
Gastrointestinal agent
 DG01956  Bile acid preparation
Remark
Same as: C15636
ATC code: A05AA04
Product: D09360<US>
Efficacy
Choleretic
  Disease
Primary biliary cholangitis [DS:H01467]
Comment
semi-synthetic bile acid derivative
Treatment of primary biliary cirrhosis
Target
NR1H4 (FXR) [HSA:9971] [KO:K08537]
  Pathway
hsa04976  Bile secretion
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acids and derivatives
     A05AA04 Obeticholic acid
      D09360  Obeticholic acid (JAN/USAN/INN) <US>
USP drug classification [BR:br08302]
 Genetic, Enzyme, or Protein Disorder: Replacement, Modifiers, Treatment
  Obeticholic Acid
   D09360  Obeticholic acid (JAN/USAN/INN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01956  Bile acid preparation
   D09360  Obeticholic acid
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D09360  Obeticholic acid (JAN/USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09360
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09360
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09360
Other DBs
CAS: 459789-99-2
PubChem: 96026040
ChEBI: 43602
PDB-CCD: CHC[PDBj]
LigandBox: D09360
LinkDB
KCF data

ATOM        30
            1   C1x C    10.0100  -18.7600
            2   C1y C    10.0100  -20.1600
            3   C1x C    11.2224  -20.8600
            4   C1y C    12.4349  -20.1600
            5   C1z C    12.4349  -18.7600
            6   C1x C    11.2224  -18.0600
            7   C1y C    13.6473  -20.8600
            8   C1y C    14.8597  -20.1600
            9   C1y C    14.8597  -18.7600
            10  C1y C    13.6473  -18.0600
            11  C1y C    16.0722  -18.0600
            12  C1z C    16.0722  -16.6600
            13  C1x C    14.8597  -15.9600
            14  C1x C    13.6473  -16.6600
            15  C1x C    18.4970  -18.0600
            16  C1x C    18.4970  -16.6600
            17  C1y C    17.2846  -15.9600
            18  C1b C    13.6473  -22.2600
            19  C1a C    14.8618  -22.9612
            20  O1a O     8.7976  -20.8600
            21  O1a O    16.0573  -20.8515
            22  C1a C    12.4349  -17.2200
            23  C1a C    16.0722  -15.2603
            24  C1c C    17.2846  -14.5600
            25  C1b C    18.5011  -13.8577
            26  C1a C    16.0762  -13.8623
            27  C1b C    19.6986  -14.5492
            28  C6a C    20.8849  -13.8643
            29  O6a O    22.0767  -14.5526
            30  O6a O    20.8851  -12.4602
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1 #Down
            22   18  19 1
            23    2  20 1 #Down
            24    8  21 1 #Down
            25    5  22 1 #Up
            26   12  23 1 #Up
            27   17  24 1
            28   24  25 1
            29   24  26 1 #Down
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2

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