KEGG   DRUG: Isotretinoin anisatilHelp
Entry
D04636                      Drug                                   

Name
Isotretinoin anisatil (USAN)
Formula
C29H36O4
Exact mass
448.2614
Mol weight
448.5937
Structure
Mol fileKCF fileDB search
Class
Other
 DG01604  Retinol derivative
Remark
ATC code: D10AD04 D10BA01
Chemical structure group: DG00434
Product (DG00434): D00348<US>
Efficacy
Anti-acne, Keratolytic, Retinoic acid receptor (RAR) agonist
Target
NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
  Pathway
hsa04659  Th17 cell differentiation
Interaction
Drug interaction
Structure map
map07223  Retinoic acid receptor (RAR) and retinoid X receptor (RXR) agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D10 ANTI-ACNE PREPARATIONS
   D10A ANTI-ACNE PREPARATIONS FOR TOPICAL USE
    D10AD Retinoids for topical use in acne
     D10AD04 Isotretinoin
      D04636  Isotretinoin anisatil (USAN)
   D10B ANTI-ACNE PREPARATIONS FOR SYSTEMIC USE
    D10BA Retinoids for treatment of acne
     D10BA01 Isotretinoin
      D04636  Isotretinoin anisatil (USAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Retinoic acid receptor (RAR)
    NR1B (RAR)
     D04636  Isotretinoin anisatil (USAN)
BRITE hierarchy
Other DBs
CAS: 127471-94-7
PubChem: 47206479
ChEMBL: CHEMBL2107427
LigandBox: D04636
KCF data Show

ATOM        33
            1   C2y C    14.9800  -20.4400
            2   C1z C    13.7900  -19.7400
            3   C2y C    14.9800  -21.8400
            4   C2b C    16.1700  -19.7400
            5   C1x C    12.6000  -20.4400
            6   C1a C    14.8400  -18.9000
            7   C1a C    12.5300  -18.8300
            8   C1x C    13.7900  -22.5400
            9   C1a C    16.1700  -22.5400
            10  C2b C    17.3600  -20.4400
            11  C1x C    12.6000  -21.8400
            12  C2c C    18.5500  -19.7400
            13  C2b C    19.8100  -20.4400
            14  C1a C    18.5500  -18.3400
            15  C2b C    21.0000  -19.7400
            16  C2b C    22.2600  -20.4400
            17  C2c C    23.4500  -19.7400
            18  C1a C    23.4500  -18.3400
            19  C2b C    24.6400  -20.4400
            20  C7a C    24.6400  -21.8400
            21  O6a O    23.4500  -22.5400
            22  O7a O    25.8300  -22.5400
            23  C1b C    27.0200  -21.8400
            24  C5a C    28.2100  -22.5400
            25  C8y C    29.4000  -21.8400
            26  O5a O    28.2100  -23.9400
            27  C8x C    29.4000  -20.4400
            28  C8x C    30.5900  -19.7400
            29  C8y C    31.8500  -20.4400
            30  C8x C    31.8500  -21.8400
            31  C8x C    30.6600  -22.5400
            32  O2a O    33.0400  -19.7400
            33  C1a C    34.3000  -20.4400
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18    8  11 1
            19   17  19 2
            20   19  20 1
            21   20  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   24  26 2
            27   25  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   25  31 1
            33   29  32 1
            34   32  33 1

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