KEGG   DRUG: Neladalkib
Entry
D13079                      Drug                                   
Name
Neladalkib (USAN/INN)
Formula
C23H22ClFN6O
Exact mass
452.1528
Mol weight
452.91
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03136  ALK inhibitor
Efficacy
Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
Comment
Treatment of non-small cell lung cancer and solid tumors harboring ALK rearrangement or activating ALK mutation
Target
ALK (CD246) [HSA:238] [KO:K05119]
  Pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03136  ALK inhibitor
    D13079  Neladalkib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   ALK family
    ALK (CD246)
     D13079  Neladalkib (USAN/INN)
Other DBs
CAS: 2739866-40-9
PubChem: 507530394
LinkDB
KCF data

ATOM        32
            1   C8x C     8.6800  -14.2100
            2   C8y C     8.6800  -15.6100
            3   C8x C     9.8700  -16.3100
            4   C8y C    11.1300  -15.6100
            5   C8y C    11.1300  -14.2100
            6   C8x C     9.8700  -13.5100
            7   X   F     7.4900  -16.3100
            8   C8y C    12.3200  -13.5100
            9   C8y C    13.7200  -13.5100
            10  C8x C    14.1400  -12.1800
            11  N4y N    13.0200  -11.3400
            12  N5x N    11.9000  -12.1800
            13  C1x C    14.5476  -14.6392
            14  C1y C    12.3366  -16.3200
            15  O2x O    12.3366  -17.7200
            16  C1a C    13.5436  -15.6296
            17  C8y C    13.5323  -18.4102
            18  C8y C    14.2075  -19.6423
            19  N5x N    15.6072  -19.6697
            20  C8x C    16.3308  -18.4713
            21  C8y C    15.6547  -17.2453
            22  C8x C    14.2550  -17.2179
            23  C8y C    15.9525  -14.6257
            24  C8y C    16.3837  -15.9643
            25  N4y N    17.7916  -15.9702
            26  N5x N    18.2323  -14.6331
            27  C8y C    17.0968  -13.8008
            28  C1a C    13.0200   -9.9400
            29  X   Cl   17.1025  -12.3902
            30  C1b C    18.6009  -17.0941
            31  C1a C    20.0141  -17.0918
            32  N1a N    13.4705  -20.8587
BOND        36
            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     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    9  13 1
            15    4  14 1
            16   14  15 1
            17   14  16 1 #Up
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   13  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   23  27 1
            31   24  21 1
            32   11  28 1
            33   27  29 1
            34   25  30 1
            35   30  31 1
            36   18  32 1

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