KEGG   DRUG: Nirogacestat
Entry
D10960                      Drug                                   

Name
Nirogacestat (USAN/INN)
Formula
C27H41F2N5O
Exact mass
489.3279
Mol weight
489.6441
Structure
Simcomp
Remark
Chemical structure group: DG03016
Efficacy
Antineoplastic, gamma-Secretase inhibitor
Target
PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
  Pathway
hsa04330  Notch signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Aspartic peptidases
    PSEN1/PSENEN/NCSTN/APH1A
     D10960  Nirogacestat (USAN/INN)
Other DBs
CAS: 1290543-63-3
PubChem: 342581810
ChEMBL: CHEMBL1770916
KCF data

ATOM        35
            1   C8y C     7.7000  -15.4000
            2   C1x C     7.7000  -16.8000
            3   C1x C     8.8900  -17.5000
            4   C1y C    10.1500  -16.8000
            5   C1x C    10.1500  -15.4000
            6   C8y C     8.8900  -14.7000
            7   C8y C     8.8900  -13.3000
            8   C8x C     7.7000  -12.6000
            9   C8y C     6.5100  -13.3000
            10  C8x C     6.5100  -14.7000
            11  N1b N    11.3400  -17.5000
            12  C1c C    12.5300  -16.8000
            13  C5a C    13.7200  -17.5000
            14  N1b N    14.9800  -16.8000
            15  C8y C    16.1700  -17.5000
            16  C1b C    12.5300  -15.4000
            17  C1b C    13.7900  -14.7000
            18  C1a C    13.7900  -13.3000
            19  O5a O    13.7200  -18.9000
            20  N5x N    16.5900  -18.8300
            21  C8x C    17.9900  -18.8300
            22  N4y N    18.4100  -17.5000
            23  C8x C    17.2900  -16.6600
            24  C1d C    19.6224  -16.8000
            25  C1b C    20.8349  -17.5000
            26  N1b N    22.0473  -16.8000
            27  C1b C    23.2597  -17.5000
            28  C1d C    24.4722  -16.8000
            29  C1a C    25.6846  -17.5000
            30  C1a C    18.9224  -15.5876
            31  C1a C    20.3224  -15.5876
            32  C1a C    23.7722  -15.5876
            33  C1a C    25.1722  -15.5876
            34  X   F    10.1053  -12.6049
            35  X   F     5.2947  -12.6049
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    1  10 1
            12    4  11 1 #Up
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1 #Up
            18   16  17 1
            19   17  18 1
            20   13  19 2
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  15 2
            25   15  20 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  30 1
            33   24  31 1
            34   28  32 1
            35   28  33 1
            36    7  34 1
            37    9  35 1

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