KEGG   DRUG: UlipristalHelp
Entry
D09567                      Drug                                   

Name
Ulipristal (USAN/INN)
Formula
C28H35NO3
Exact mass
433.2617
Mol weight
433.5824
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: G03AD02 G03XB02
Chemical structure group: DG00459
Product (DG00459): D09687<US>
Efficacy
Contraceptive, Progesterone receptor agonist/antagonist
Target
NR3C3 (PGR) [HSA:5241] [KO:K08556]
  Pathway
hsa04114  Oocyte meiosis
hsa04914  Progesterone-mediated oocyte maturation
hsa04915  Estrogen signaling pathway
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03A HORMONAL CONTRACEPTIVES FOR SYSTEMIC USE
    G03AD Emergency contraceptives
     G03AD02 Ulipristal
      D09567  Ulipristal (USAN/INN)
   G03X OTHER SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
    G03XB Progesterone receptor modulators
     G03XB02 Ulipristal
      D09567  Ulipristal (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   3-Ketosteroid receptor
    NR3C3 (PGR)
     D09567  Ulipristal (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 159811-51-5
PubChem: 124490307
ChEMBL: CHEMBL2103846
LigandBox: D09567
KCF data Show

ATOM        32
            1   C1y C    19.2433  -16.1928
            2   C2y C    19.2433  -17.5667
            3   C1y C    20.4332  -18.2537
            4   C1y C    21.6231  -17.5667
            5   C1z C    21.6231  -16.1928
            6   C1x C    20.4332  -15.5058
            7   C2y C    18.0535  -18.2537
            8   C2y C    18.0535  -19.6276
            9   C1x C    19.2433  -20.3146
            10  C1x C    20.4332  -19.6276
            11  C1x C    16.8636  -17.5667
            12  C1x C    15.6738  -18.2537
            13  C5x C    15.6738  -19.6276
            14  C2x C    16.8636  -20.3146
            15  O5x O    14.4819  -20.3158
            16  C1x C    24.0027  -17.5667
            17  C1x C    24.0027  -16.1928
            18  C1z C    22.8129  -15.5058
            19  C8y C    18.0535  -15.5058
            20  C8x C    18.0535  -14.1321
            21  C8x C    16.8636  -13.4451
            22  C8y C    15.6738  -14.1321
            23  C8x C    15.6738  -15.5058
            24  C8x C    16.8636  -16.1928
            25  C1a C    21.6231  -14.8189
            26  C5a C    22.8129  -14.1319
            27  C1a C    24.0048  -13.4438
            28  O5a O    21.6251  -13.4461
            29  O1a O    24.0027  -14.8189
            30  N1c N    14.4818  -13.4440
            31  C1a C    13.3078  -14.1220
            32  C1a C    14.4818  -12.0712
BOND        36
            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     2   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 2
            17   13  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21    5  18 1
            22    1  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   19  24 1
            29    5  25 1 #Up
            30   18  26 1 #Up
            31   26  27 1
            32   26  28 2
            33   18  29 1 #Down
            34   22  30 1
            35   30  31 1
            36   30  32 1

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