KEGG   DRUG: Ibipinabant
Entry
D09349                      Drug                                   
Name
Ibipinabant (USAN/INN)
Formula
C23H20Cl2N4O2S
Exact mass
486.0684
Mol weight
487.4015
Structure
Class
Gastrointestinal agent
 DG01705  Anoretic
  DG01754  Cannabinoid receptor inverse agonist
Efficacy
Antiobesity, Cannabinoid receptor inverse agonist
Comment
Treatment of obesity
Target
CNR1 [HSA:1268] [KO:K04277]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Brite
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01705  Anoretic
   DG01754  Cannabinoid receptor inverse agonist
    D09349  Ibipinabant
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Cannabinoid
    CNR1
     D09349  Ibipinabant (USAN/INN)
Other DBs
CAS: 464213-10-3
PubChem: 96026029
LigandBox: D09349
LinkDB
KCF data

ATOM        32
            1   C1y C    21.7700  -22.1200
            2   C2y C    21.7700  -23.5200
            3   N2x N    23.1000  -23.9400
            4   N1y N    23.9400  -22.8200
            5   C1x C    23.1000  -21.7000
            6   C8y C    20.6500  -24.3600
            7   C8y C    20.6500  -21.2800
            8   C8x C    18.2000  -19.8800
            9   C8x C    18.2000  -21.2800
            10  C8x C    19.3900  -21.9800
            11  C8x C    20.6500  -19.8800
            12  C8x C    19.3900  -19.1800
            13  C8x C    18.2000  -24.3600
            14  C8y C    18.2000  -25.7600
            15  C8x C    19.3900  -26.4600
            16  C8x C    20.6500  -25.7600
            17  C8x C    19.3900  -23.6600
            18  X   Cl   17.0100  -26.4600
            19  C2c C    25.3400  -22.8200
            20  N2b N    26.0400  -24.0100
            21  N1b N    26.0351  -21.6047
            22  C1a C    27.4397  -21.5989
            23  S4a S    27.4400  -23.9986
            24  C8y C    28.1548  -25.2138
            25  C8x C    27.4670  -26.4276
            26  C8x C    28.1768  -27.6344
            27  C8y C    29.5768  -27.6230
            28  C8x C    30.2646  -26.4091
            29  C8x C    29.5547  -25.2024
            30  X   Cl   30.3065  -28.8645
            31  O3c O    28.1252  -22.7892
            32  O3c O    26.7449  -25.2253
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     1   7 1 #Up
            8     8   9 2
            9     9  10 1
            10   10   7 2
            11    7  11 1
            12   11  12 2
            13    8  12 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16   6 1
            18    6  17 2
            19   13  17 1
            20   14  18 1
            21    4  19 1
            22   19  20 2
            23   19  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   23  31 2
            35   23  32 2

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