Drug Information

Drug ID:  NPD4402
Drug Name:  
Molecular Formula:  C21H21FN6O
Canonical SMILES:  CN1CCN(CC1)c1ccc2c(c1)[nH]/c(=C/1C(=O)N=c3c(=C1N)c(F)ccc3)/[nH]2
Standard InCHI:  InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11,24-25H,7-10,23H2,1H3/b20-18-
Standard InCHIKey:  KCOYQXZDFIIGCY-ZZEZOPTASA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4402

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7595 NPC117032
Remote Similarity 0.6883 NPC53044
Remote Similarity 0.6872 NPC141612
Remote Similarity 0.6872 NPC135601
Remote Similarity 0.6872 NPC17273
Remote Similarity 0.6735 NPC313449
Remote Similarity 0.6728 NPC136002
Remote Similarity 0.669 NPC296163
Remote Similarity 0.6646 NPC2823
Remote Similarity 0.6622 NPC192209
Remote Similarity 0.6584 NPC130251
Remote Similarity 0.6575 NPC21429
Remote Similarity 0.6568 NPC476219
Remote Similarity 0.6566 NPC109787
Remote Similarity 0.6545 NPC470440
Remote Similarity 0.6543 NPC471574
Remote Similarity 0.6541 NPC300299
Remote Similarity 0.6516 NPC469949
Remote Similarity 0.6516 NPC476950
Remote Similarity 0.6512 NPC68650
Remote Similarity 0.6505 NPC272458
Remote Similarity 0.6471 NPC476297
Remote Similarity 0.6453 NPC276085
Remote Similarity 0.6437 NPC478184
Remote Similarity 0.6412 NPC295021
Remote Similarity 0.6395 NPC222029
Remote Similarity 0.6375 NPC316104
Remote Similarity 0.6375 NPC162417
Remote Similarity 0.6359 NPC307396
Remote Similarity 0.6359 NPC133003
Remote Similarity 0.6351 NPC187036
Remote Similarity 0.6351 NPC314141
Remote Similarity 0.6346 NPC252794
Remote Similarity 0.6343 NPC478182
Remote Similarity 0.6341 NPC301760
Remote Similarity 0.634 NPC475915
Remote Similarity 0.6331 NPC473329
Remote Similarity 0.6329 NPC9856
Remote Similarity 0.6319 NPC469560
Remote Similarity 0.6316 NPC281094
Remote Similarity 0.631 NPC478186
Remote Similarity 0.6296 NPC471123
Remote Similarity 0.6286 NPC478185
Remote Similarity 0.6268 NPC291610
Remote Similarity 0.6265 NPC469537
Remote Similarity 0.6264 NPC475990
Remote Similarity 0.625 NPC271797
Remote Similarity 0.625 NPC476685
Remote Similarity 0.625 NPC476689
Remote Similarity 0.625 NPC207428
Remote Similarity 0.625 NPC476687
Remote Similarity 0.625 NPC21174
Remote Similarity 0.6233 NPC302790
Remote Similarity 0.6222 NPC242269
Remote Similarity 0.6222 NPC161861
Remote Similarity 0.622 NPC83214
Remote Similarity 0.6218 NPC106118
Remote Similarity 0.6216 NPC467063
Remote Similarity 0.6209 NPC14325
Remote Similarity 0.6209 NPC28848
Remote Similarity 0.6205 NPC238499
Remote Similarity 0.6203 NPC145754
Remote Similarity 0.6199 NPC66936
Remote Similarity 0.6196 NPC198988
Remote Similarity 0.6193 NPC194881
Remote Similarity 0.6185 NPC120070
Remote Similarity 0.6182 NPC207554
Remote Similarity 0.6173 NPC184437
Remote Similarity 0.6171 NPC293487
Remote Similarity 0.617 NPC317642
Remote Similarity 0.6162 NPC471155
Remote Similarity 0.6159 NPC288232
Remote Similarity 0.6154 NPC204141
Remote Similarity 0.6149 NPC84317
Remote Similarity 0.6145 NPC186284
Remote Similarity 0.6145 NPC88097
Remote Similarity 0.6145 NPC22082
Remote Similarity 0.6145 NPC471164
Remote Similarity 0.6141 NPC16659
Remote Similarity 0.6138 NPC324091
Remote Similarity 0.6134 NPC192674
Remote Similarity 0.6131 NPC20144
Remote Similarity 0.6131 NPC270241
Remote Similarity 0.6111 NPC225400
Remote Similarity 0.6108 NPC59084
Remote Similarity 0.6105 NPC276430
Remote Similarity 0.6098 NPC325599
Remote Similarity 0.6089 NPC478183
Remote Similarity 0.6087 NPC265710
Remote Similarity 0.608 NPC470786
Remote Similarity 0.608 NPC221786
Remote Similarity 0.608 NPC474880
Remote Similarity 0.608 NPC472538
Remote Similarity 0.6077 NPC355
Remote Similarity 0.6075 NPC470205
Remote Similarity 0.6071 NPC63157
Remote Similarity 0.6071 NPC473868
Remote Similarity 0.6069 NPC470233
Remote Similarity 0.6066 NPC471743
Remote Similarity 0.6061 NPC325252
Remote Similarity 0.6054 NPC88110
Remote Similarity 0.6054 NPC20322
Remote Similarity 0.6045 NPC229173
Remote Similarity 0.6044 NPC252572
Remote Similarity 0.6034 NPC195507
Remote Similarity 0.6034 NPC2165
Remote Similarity 0.6034 NPC471130
Remote Similarity 0.6033 NPC240088
Remote Similarity 0.6033 NPC473380
Remote Similarity 0.6033 NPC14849
Remote Similarity 0.6031 NPC167710
Remote Similarity 0.6026 NPC257490
Remote Similarity 0.6024 NPC125746
Remote Similarity 0.6023 NPC299594
Remote Similarity 0.6023 NPC104345
Remote Similarity 0.6022 NPC91895
Remote Similarity 0.6022 NPC471943
Remote Similarity 0.6022 NPC65080
Remote Similarity 0.6014 NPC164802
Remote Similarity 0.6012 NPC115611
Remote Similarity 0.6012 NPC206592
Remote Similarity 0.6012 NPC2949
Remote Similarity 0.6012 NPC243756
Remote Similarity 0.6012 NPC154602
Remote Similarity 0.6012 NPC284635
Remote Similarity 0.6011 NPC99939
Remote Similarity 0.6011 NPC88970
Remote Similarity 0.6011 NPC469741
Remote Similarity 0.6011 NPC308931
Remote Similarity 0.6011 NPC476341
Remote Similarity 0.5989 NPC154478
Remote Similarity 0.5989 NPC318183
Remote Similarity 0.5988 NPC21605
Remote Similarity 0.5988 NPC114209
Remote Similarity 0.5986 NPC473498
Remote Similarity 0.5979 NPC472540
Remote Similarity 0.5979 NPC472539
Remote Similarity 0.5979 NPC470787
Remote Similarity 0.5979 NPC311858
Remote Similarity 0.5976 NPC277157
Remote Similarity 0.5968 NPC73994
Remote Similarity 0.5968 NPC91179
Remote Similarity 0.5965 NPC469735
Remote Similarity 0.5964 NPC216159
Remote Similarity 0.5962 NPC279385
Remote Similarity 0.5962 NPC179605
Remote Similarity 0.5959 NPC275467
Remote Similarity 0.5957 NPC470003
Remote Similarity 0.5955 NPC122141
Remote Similarity 0.5951 NPC22079
Remote Similarity 0.5949 NPC471199
Remote Similarity 0.5949 NPC472542
Remote Similarity 0.5949 NPC472541
Remote Similarity 0.5948 NPC143156
Remote Similarity 0.5935 NPC264580
Remote Similarity 0.5934 NPC32534
Remote Similarity 0.593 NPC469740
Remote Similarity 0.5924 NPC328611
Remote Similarity 0.5924 NPC248862
Remote Similarity 0.5924 NPC103292
Remote Similarity 0.5922 NPC470203
Remote Similarity 0.5922 NPC225018
Remote Similarity 0.592 NPC33421
Remote Similarity 0.5914 NPC131450
Remote Similarity 0.5914 NPC11126
Remote Similarity 0.5914 NPC182057
Remote Similarity 0.5914 NPC147298
Remote Similarity 0.5903 NPC75496
Remote Similarity 0.5901 NPC478079
Remote Similarity 0.5897 NPC291962
Remote Similarity 0.5897 NPC177684
Remote Similarity 0.5892 NPC151635
Remote Similarity 0.5889 NPC476118
Remote Similarity 0.5889 NPC271734
Remote Similarity 0.5886 NPC268534
Remote Similarity 0.5885 NPC472112
Remote Similarity 0.5879 NPC63047
Remote Similarity 0.5879 NPC475248
Remote Similarity 0.5873 NPC228835
Remote Similarity 0.5871 NPC471191
Remote Similarity 0.587 NPC472123
Remote Similarity 0.5866 NPC27904
Remote Similarity 0.5866 NPC470204
Remote Similarity 0.5864 NPC209389
Remote Similarity 0.5862 NPC326792
Remote Similarity 0.5862 NPC37548
Remote Similarity 0.586 NPC112373
Remote Similarity 0.586 NPC258531
Remote Similarity 0.586 NPC161956
Remote Similarity 0.5858 NPC104483
Remote Similarity 0.5855 NPC129909
Remote Similarity 0.5854 NPC6865
Remote Similarity 0.5854 NPC153980
Remote Similarity 0.5852 NPC325903
Remote Similarity 0.5852 NPC471132
Remote Similarity 0.5851 NPC191415
Remote Similarity 0.585 NPC317701
Remote Similarity 0.585 NPC295548
Remote Similarity 0.5848 NPC42483
Remote Similarity 0.5847 NPC474897

Drug Structure

External Identifiers

TTD   DCL000248
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9886808
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  392.18
ALogP  -1.7043
MLogP  2.89
XLogP  2.285
HDA  7
HBD  3
Rotatable Bonds  4
TPSA  85.99
RO5 Violation  0