Drug Information

Drug ID:  NPD4395
Drug Name:  Gs 6201
Molecular Formula:  C21H21F3N6O2
Canonical SMILES:  CCCn1c(=O)c2nc([nH]c2n(c1=O)CC)c1cnn(c1)Cc1cccc(c1)C(F)(F)F
Standard InCHI:  InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)
Standard InCHIKey:  KOYXXLLNCXWUNF-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4395

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 0.7395 NPC116555
Intermediate Similarity 0.7364 NPC267811
Intermediate Similarity 0.7073 NPC16659
Intermediate Similarity 0.7044 NPC317054
Intermediate Similarity 0.7024 NPC265710
Remote Similarity 0.6983 NPC470323
Remote Similarity 0.6976 NPC473380
Remote Similarity 0.6976 NPC240088
Remote Similarity 0.6953 NPC935
Remote Similarity 0.6953 NPC267078
Remote Similarity 0.6923 NPC474357
Remote Similarity 0.6895 NPC317701
Remote Similarity 0.6881 NPC469308
Remote Similarity 0.683 NPC54981
Remote Similarity 0.6795 NPC69843
Remote Similarity 0.677 NPC282247
Remote Similarity 0.6696 NPC71238
Remote Similarity 0.665 NPC470203
Remote Similarity 0.6635 NPC191415
Remote Similarity 0.6601 NPC470204
Remote Similarity 0.6579 NPC471603
Remote Similarity 0.656 NPC474180
Remote Similarity 0.656 NPC188821
Remote Similarity 0.656 NPC326422
Remote Similarity 0.6526 NPC102755
Remote Similarity 0.6512 NPC135601
Remote Similarity 0.6512 NPC17273
Remote Similarity 0.6512 NPC141612
Remote Similarity 0.6512 NPC476527
Remote Similarity 0.6509 NPC314281
Remote Similarity 0.6509 NPC40530
Remote Similarity 0.6485 NPC120070
Remote Similarity 0.6476 NPC471579
Remote Similarity 0.6468 NPC476460
Remote Similarity 0.6468 NPC63109
Remote Similarity 0.6465 NPC133003
Remote Similarity 0.6456 NPC478184
Remote Similarity 0.6441 NPC474389
Remote Similarity 0.6422 NPC324091
Remote Similarity 0.6419 NPC21429
Remote Similarity 0.6402 NPC156003
Remote Similarity 0.6395 NPC238945
Remote Similarity 0.6377 NPC317105
Remote Similarity 0.6377 NPC478182
Remote Similarity 0.6368 NPC282531
Remote Similarity 0.6364 NPC6865
Remote Similarity 0.6364 NPC471194
Remote Similarity 0.6364 NPC471193
Remote Similarity 0.6364 NPC153980
Remote Similarity 0.6359 NPC122141
Remote Similarity 0.6352 NPC470732
Remote Similarity 0.6352 NPC470731
Remote Similarity 0.6344 NPC473376
Remote Similarity 0.6343 NPC477003
Remote Similarity 0.6323 NPC174281
Remote Similarity 0.6323 NPC475286
Remote Similarity 0.632 NPC72956
Remote Similarity 0.6318 NPC210123
Remote Similarity 0.6316 NPC171393
Remote Similarity 0.6316 NPC295452
Remote Similarity 0.6314 NPC74619
Remote Similarity 0.6313 NPC99939
Remote Similarity 0.6313 NPC308931
Remote Similarity 0.6305 NPC472260
Remote Similarity 0.6305 NPC469975
Remote Similarity 0.6303 NPC130570
Remote Similarity 0.6284 NPC94752
Remote Similarity 0.6274 NPC161861
Remote Similarity 0.6267 NPC136957
Remote Similarity 0.6267 NPC19696
Remote Similarity 0.6267 NPC237414
Remote Similarity 0.6262 NPC284775
Remote Similarity 0.625 NPC307191
Remote Similarity 0.625 NPC167710
Remote Similarity 0.625 NPC478185
Remote Similarity 0.6238 NPC179787
Remote Similarity 0.6238 NPC201380
Remote Similarity 0.6238 NPC114209
Remote Similarity 0.6232 NPC293487
Remote Similarity 0.6227 NPC213629
Remote Similarity 0.6224 NPC167285
Remote Similarity 0.6223 NPC470702
Remote Similarity 0.6223 NPC473218
Remote Similarity 0.6221 NPC270834
Remote Similarity 0.6215 NPC280852
Remote Similarity 0.6215 NPC151635
Remote Similarity 0.6213 NPC147983
Remote Similarity 0.6213 NPC177996
Remote Similarity 0.6213 NPC471192
Remote Similarity 0.6207 NPC321911
Remote Similarity 0.6205 NPC79356
Remote Similarity 0.6205 NPC476526
Remote Similarity 0.6205 NPC329765
Remote Similarity 0.6205 NPC102592
Remote Similarity 0.6205 NPC48117
Remote Similarity 0.6197 NPC470703
Remote Similarity 0.6193 NPC165495
Remote Similarity 0.6188 NPC63545
Remote Similarity 0.6182 NPC17059
Remote Similarity 0.618 NPC320968
Remote Similarity 0.6172 NPC225018
Remote Similarity 0.6161 NPC478183
Remote Similarity 0.6158 NPC469811
Remote Similarity 0.6157 NPC11126
Remote Similarity 0.6151 NPC77101
Remote Similarity 0.615 NPC197068
Remote Similarity 0.6147 NPC470205
Remote Similarity 0.6146 NPC470233
Remote Similarity 0.6142 NPC76544
Remote Similarity 0.6142 NPC226184
Remote Similarity 0.6139 NPC470440
Remote Similarity 0.6134 NPC250178
Remote Similarity 0.6128 NPC54744
Remote Similarity 0.6124 NPC470680
Remote Similarity 0.6124 NPC100104
Remote Similarity 0.6119 NPC228835
Remote Similarity 0.6117 NPC325903
Remote Similarity 0.6116 NPC304203
Remote Similarity 0.6107 NPC115595
Remote Similarity 0.6106 NPC236711
Remote Similarity 0.6103 NPC32534
Remote Similarity 0.6103 NPC91895
Remote Similarity 0.61 NPC476817
Remote Similarity 0.6095 NPC253687
Remote Similarity 0.6091 NPC323244
Remote Similarity 0.6087 NPC476297
Remote Similarity 0.6087 NPC476219
Remote Similarity 0.6085 NPC56233
Remote Similarity 0.6085 NPC49217
Remote Similarity 0.6079 NPC171317
Remote Similarity 0.6077 NPC300238
Remote Similarity 0.6075 NPC54214
Remote Similarity 0.6058 NPC312942
Remote Similarity 0.6058 NPC327095
Remote Similarity 0.6057 NPC328924
Remote Similarity 0.6055 NPC73994
Remote Similarity 0.6053 NPC293917
Remote Similarity 0.6052 NPC266249
Remote Similarity 0.6047 NPC252572
Remote Similarity 0.6045 NPC108011
Remote Similarity 0.6042 NPC474195
Remote Similarity 0.6041 NPC477175
Remote Similarity 0.6041 NPC470730
Remote Similarity 0.6041 NPC477176
Remote Similarity 0.6041 NPC116622
Remote Similarity 0.6041 NPC470729
Remote Similarity 0.6038 NPC233380
Remote Similarity 0.6038 NPC41982
Remote Similarity 0.6033 NPC64216
Remote Similarity 0.6033 NPC40455
Remote Similarity 0.6025 NPC475736
Remote Similarity 0.6019 NPC53947
Remote Similarity 0.6016 NPC475969
Remote Similarity 0.6016 NPC477177
Remote Similarity 0.6016 NPC474877
Remote Similarity 0.6016 NPC475859
Remote Similarity 0.6009 NPC473640
Remote Similarity 0.6009 NPC12649
Remote Similarity 0.6008 NPC19170
Remote Similarity 0.6008 NPC474196
Remote Similarity 0.6 NPC474492
Remote Similarity 0.6 NPC92796
Remote Similarity 0.6 NPC269270
Remote Similarity 0.6 NPC48317
Remote Similarity 0.6 NPC135141
Remote Similarity 0.6 NPC123839
Remote Similarity 0.6 NPC82331
Remote Similarity 0.6 NPC150447
Remote Similarity 0.5992 NPC165743
Remote Similarity 0.5992 NPC39092
Remote Similarity 0.5984 NPC477420
Remote Similarity 0.5984 NPC477418
Remote Similarity 0.5983 NPC100321
Remote Similarity 0.5983 NPC477004
Remote Similarity 0.5983 NPC476525
Remote Similarity 0.5982 NPC88110
Remote Similarity 0.5982 NPC231536
Remote Similarity 0.5982 NPC24864
Remote Similarity 0.598 NPC204141
Remote Similarity 0.5975 NPC14686
Remote Similarity 0.5975 NPC242923
Remote Similarity 0.5973 NPC19342
Remote Similarity 0.5968 NPC63279
Remote Similarity 0.5966 NPC50511
Remote Similarity 0.5963 NPC83774
Remote Similarity 0.5962 NPC200214
Remote Similarity 0.5962 NPC472833
Remote Similarity 0.5959 NPC107160
Remote Similarity 0.5959 NPC476491
Remote Similarity 0.5953 NPC471943
Remote Similarity 0.5952 NPC18308
Remote Similarity 0.5952 NPC472832
Remote Similarity 0.5951 NPC143872
Remote Similarity 0.5951 NPC288838
Remote Similarity 0.5946 NPC476341
Remote Similarity 0.5945 NPC469529
Remote Similarity 0.5944 NPC297642
Remote Similarity 0.594 NPC54420
Remote Similarity 0.594 NPC243850
Remote Similarity 0.5935 NPC297862

Drug Structure

External Identifiers

TTD   DNC008425
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11270783
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  446.17
ALogP  0.0789
MLogP  2.56
XLogP  3.725
HDA  8
HBD  1
Rotatable Bonds  12
TPSA  87.12
RO5 Violation  0