KEGG   DRUG: Crenigacestat
Entry
D11151                      Drug                                   

Name
Crenigacestat (USAN/INN)
Formula
C22H23F3N4O4
Exact mass
464.1671
Mol weight
464.4376
Structure
Efficacy
Antineoplastic
Target
NOTCH1 [HSA:4851] [KO:K02599]
PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
  Pathway
hsa04330  Notch signaling pathway
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Aspartic peptidases
    PSEN1/PSENEN/NCSTN/APH1A
     D11151  Crenigacestat (USAN/INN)
 Not elsewhere classified
  Signaling molecules
   Notch signaling
    NOTCH1
     D11151  Crenigacestat (USAN/INN)
Other DBs
CAS: 1421438-81-4
PubChem: 376219075
ChEMBL: CHEMBL2338397
KCF data

ATOM        33
            1   C1y C    51.1700  -18.6900
            2   C5x C    52.3600  -19.3200
            3   N1y N    53.6900  -18.7600
            4   C8y C    53.9700  -17.3600
            5   C8y C    50.8200  -17.2900
            6   C8y C    53.1300  -16.2400
            7   C8y C    51.7300  -16.2400
            8   N5x N    55.3700  -17.2200
            9   C8x C    55.9300  -15.8900
            10  C8x C    55.0900  -14.7700
            11  C8x C    53.6900  -14.9800
            12  C8x C    51.2400  -14.9100
            13  C8x C    49.9100  -14.6300
            14  C8x C    49.0000  -15.6800
            15  C8x C    49.4200  -17.0100
            16  O5x O    52.3600  -20.7200
            17  C1b C    54.8800  -19.4600
            18  C1b C    56.0700  -18.7600
            19  O1a O    57.2600  -19.4600
            20  C5a C    48.7900  -18.6900
            21  N1b N    49.9800  -19.3900
            22  C1c C    47.6000  -19.3900
            23  O5a O    48.7900  -17.2900
            24  N1b N    46.4100  -18.6900
            25  C5a C    45.2200  -19.3900
            26  C1b C    44.0300  -18.6900
            27  O5a O    45.2200  -20.7900
            28  C1b C    42.8400  -19.3900
            29  C1d C    41.6500  -18.6900
            30  C1a C    47.6000  -20.7900
            31  X   F    40.4376  -17.9900
            32  X   F    42.3500  -17.4776
            33  X   F    40.9500  -19.9024
BOND        35
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    2  16 2
            19    3  17 1
            20   17  18 1
            21   18  19 1
            22   20  21 1
            23    1  21 1 #Up
            24   20  22 1
            25   20  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   22  30 1 #Down
            33   29  31 1
            34   29  32 1
            35   29  33 1

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