KEGG   DRUG: CalcipotrieneHelp
Entry
D01125                      Drug                                   

Name
Calcipotriene (USAN);
Calcipotriol (JAN);
Dovonex (TN)
Product
  Generic
Formula
C27H40O3
Exact mass
412.2977
Mol weight
412.6047
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01607  Vitamin D derivatives
  DG01606  Activated vitamin D3
Remark
Therapeutic category: 2691
ATC code: D05AX02
Chemical structure group: DG00394
Product (DG00394): D01125<JP/US>
Product (mixture): D10534<JP/US>
Efficacy
Antipsoriatic, Vitamin D receptor agonist
  Disease
Plaque psoriasis [DS:H01656]
Comment
Vitamin D analogue
synthetic derivative of Calcitriol [CPD:C01673]
Target
NR1I1 (VDR) [HSA:7421] [KO:K08539]
  Pathway
hsa04961  Endocrine and other factor-regulated calcium reabsorption
hsa04978  Mineral absorption
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D05 ANTIPSORIATICS
   D05A ANTIPSORIATICS FOR TOPICAL USE
    D05AX Other antipsoriatics for topical use
     D05AX02 Calcipotriol
      D01125  Calcipotriene (USAN) <JP/US>
USP drug classification [BR:br08302]
 Dermatological Agents
  Calcipotriene
   D01125  Calcipotriene (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  26  Epidermides
   269  Miscellaneous
    2691  Vitamins for external use
     D01125  Calcipotriene (USAN); Calcipotriol (JAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Vitamin D3 like receptor
    NR1I1 (VDR)
     D01125  Calcipotriene (USAN) <JP/US>
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D01125
BRITE hierarchy
Other DBs
CAS: 112965-21-6
PubChem: 7848188
ChEBI: 50749
ChEMBL: CHEMBL1200666
DrugBank: DB02300
PDB-CCD: MC9[PDBj]
LigandBox: D01125
NIKKAJI: J367.434G
LinkDB All DBs
KCF data Show

ATOM        30
            1   C1x C    19.6700  -23.3100
            2   C1x C    19.6700  -24.7100
            3   C2y C    20.8600  -25.4100
            4   C1y C    22.1200  -24.7100
            5   C1z C    22.1200  -23.3100
            6   C1x C    20.8600  -22.6100
            7   C1x C    23.4500  -25.1300
            8   C1x C    24.2200  -24.0100
            9   C1y C    23.4500  -22.8900
            10  C1a C    22.1200  -21.9100
            11  C2b C    20.8600  -26.8100
            12  C2b C    19.6700  -27.5100
            13  C2y C    19.6700  -28.9100
            14  C1x C    18.4800  -29.6100
            15  C1y C    18.4800  -31.0100
            16  C1x C    19.6700  -31.7100
            17  C1y C    20.8600  -31.0100
            18  C2y C    20.8600  -29.6100
            19  C2a C    22.0500  -28.9100
            20  O1a O    17.2900  -31.7100
            21  O1a O    22.0500  -31.7100
            22  C1c C    23.8700  -21.5600
            23  C2b C    25.2700  -21.5600
            24  C1a C    23.0300  -20.4400
            25  C2b C    25.9700  -20.3700
            26  C1c C    27.3700  -20.3700
            27  O1a O    28.0700  -21.5600
            28  C1y C    28.0700  -19.1800
            29  C1x C    29.2817  -18.4787
            30  C1x C    28.0797  -17.7994
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    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23   17  21 1 #Up
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 2
            28   25  26 1
            29   26  27 1 #Down
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  28 1

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