KEGG   DRUG: VerubecestatHelp
Entry
D10739                      Drug                                   

Name
Verubecestat (JAN/USAN/INN)
Formula
C17H17F2N5O3S
Exact mass
409.102
Mol weight
409.4104
Structure
Mol fileKCF fileDB search
Class
Neuropsychiatric agent
 DG01968  Agents for Alzheimer-type dementia
Efficacy
Dementia therapeutic agent, beta-Secretase inhibitor
Comment
Treatment of Alzheimer's disease
Target
BACE [HSA:23621 25825] [KO:K04521 K07747]
  Pathway
hsa05010  Alzheimer disease
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Aspartic peptidases
    BACE
     D10739  Verubecestat (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1286770-55-5
PubChem: 254741700
ChEMBL: CHEMBL3301601
PDB-CCD: 66F[PDBj]
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1z C    14.9855  -16.3101
            2   C1x C    14.9855  -14.9101
            3   S2x S    13.7731  -14.2101
            4   N1y N    12.5606  -14.9101
            5   C2y C    12.5606  -16.3101
            6   N2x N    13.7731  -17.0101
            7   O3c O    12.7832  -13.2202
            8   O3c O    14.7630  -13.2202
            9   C1a C    11.3482  -14.2101
            10  N1a N    11.3482  -17.0101
            11  C1a C    15.9754  -15.3201
            12  N5x N    22.2601  -14.9101
            13  C8y C    22.2601  -16.3101
            14  C8x C    23.4725  -17.0101
            15  C8x C    24.6850  -16.3101
            16  C8y C    24.6850  -14.9101
            17  C8x C    23.4725  -14.2101
            18  N1b N    19.8352  -16.3101
            19  C5a C    21.0477  -17.0101
            20  C8y C    18.6228  -17.0101
            21  C8x C    18.6228  -18.4101
            22  O5a O    21.0477  -18.4101
            23  C8x C    17.4104  -16.3101
            24  C8y C    16.1979  -17.0101
            25  C8y C    16.1979  -18.4101
            26  C8x C    17.4104  -19.1101
            27  X   F    14.9855  -19.1101
            28  X   F    25.8975  -14.2101
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 2
            8     3   8 2
            9     4   9 1
            10    5  10 1
            11    1  11 1 #Down
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   18  19 1
            19   13  19 1
            20   18  20 1
            21   20  21 1
            22   19  22 2
            23   20  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   21  26 2
            28   25  27 1
            29   16  28 1
            30    1  24 1 #Up

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