KEGG   DRUG: Aldumastat
Entry
D11995                      Drug                                   
Name
Aldumastat (USAN)
Formula
C20H24F2N4O3
Exact mass
406.1816
Mol weight
406.43
Structure
Efficacy
Anti-inflammatory, Aggrecanase inhibitor
Comment
Treatment of osteoarthritis
Target
ADAMTS5 [HSA:11096] [KO:K08620]
Brite
Target-based classification of drugs [BR:br08310]
 Peptidases and inhibitors
  Metallo peptidases
   Family M12
    ADAMTS5
     D11995  Aldumastat (USAN)
Other DBs
CAS: 1957278-93-1
PubChem: 497620408
PDB-CCD: OU5[PDBj]
KCF data

ATOM        29
            1   C8y C    19.8800  -16.8700
            2   C8x C    19.8800  -15.4700
            3   C8y C    21.0700  -14.7700
            4   C8x C    22.3300  -15.4700
            5   C8y C    22.3300  -16.8700
            6   C8x C    21.0700  -17.5700
            7   N1y N    18.6900  -17.5700
            8   X   F    21.0700  -13.3700
            9   X   F    23.5200  -17.5700
            10  C1y C    18.6900  -18.9700
            11  C1x C    17.4300  -19.6700
            12  N1y N    16.2400  -18.9700
            13  C1x C    16.2400  -17.5700
            14  C1x C    17.4300  -16.8700
            15  C5a C    15.0500  -19.6700
            16  C1b C    13.8600  -18.9700
            17  C1b C    12.6700  -19.6700
            18  C1z C    11.4800  -18.9700
            19  C5x C    10.1500  -19.3200
            20  N1x N     9.3800  -18.2000
            21  C5x C    10.2200  -17.1500
            22  N1x N    11.4800  -17.5700
            23  O5a O    15.0500  -21.0700
            24  O5x O     9.6600  -20.6500
            25  O5x O     9.8700  -15.8200
            26  C1a C    19.8800  -19.6700
            27  C1y C    12.6700  -18.2700
            28  C1x C    14.0700  -18.2700
            29  C1x C    13.3700  -17.0800
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   18  17 1 #Down
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   18  22 1
            25   15  23 2
            26   19  24 2
            27   21  25 2
            28   10  26 1 #Up
            29   18  27 1 #Up
            30   27  28 1
            31   28  29 1
            32   29  27 1

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Chemical substance (2)   
   PubChem (1)   
   PDB-CCD (1)   
All databases (2)   

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