Drug Information

Drug ID:  NPD4459
Drug Name:  
Molecular Formula:  C21H23F3N6O2
Canonical SMILES:  OC1CCC(CC1)Nc1ncc2c(n1)n([C@@H]1COCC1)c(n2)Nc1c(F)cc(cc1F)F
Standard InCHI:  InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m0/s1
Standard InCHIKey:  IBGLGMOPHJQDJB-MOKVOYLWSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4459

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 0.7546 NPC107160
Intermediate Similarity 0.7465 NPC250178
Intermediate Similarity 0.7443 NPC21461
Intermediate Similarity 0.7285 NPC160666
Intermediate Similarity 0.7216 NPC317054
Intermediate Similarity 0.7188 NPC158055
Intermediate Similarity 0.7103 NPC471603
Intermediate Similarity 0.7074 NPC120070
Intermediate Similarity 0.7014 NPC130570
Remote Similarity 0.6878 NPC469975
Remote Similarity 0.6872 NPC125659
Remote Similarity 0.6872 NPC168702
Remote Similarity 0.6863 NPC313514
Remote Similarity 0.6862 NPC207633
Remote Similarity 0.6833 NPC150447
Remote Similarity 0.6806 NPC239737
Remote Similarity 0.6792 NPC469308
Remote Similarity 0.6742 NPC238945
Remote Similarity 0.6729 NPC103388
Remote Similarity 0.6711 NPC69843
Remote Similarity 0.6684 NPC469813
Remote Similarity 0.6684 NPC78375
Remote Similarity 0.6684 NPC476446
Remote Similarity 0.6667 NPC54981
Remote Similarity 0.665 NPC314281
Remote Similarity 0.665 NPC40530
Remote Similarity 0.6638 NPC171393
Remote Similarity 0.6638 NPC295452
Remote Similarity 0.663 NPC317821
Remote Similarity 0.6606 NPC282247
Remote Similarity 0.6602 NPC15102
Remote Similarity 0.6598 NPC195140
Remote Similarity 0.6596 NPC42483
Remote Similarity 0.6587 NPC472289
Remote Similarity 0.6579 NPC150853
Remote Similarity 0.6573 NPC265576
Remote Similarity 0.6548 NPC470203
Remote Similarity 0.653 NPC71238
Remote Similarity 0.6524 NPC210123
Remote Similarity 0.6518 NPC267811
Remote Similarity 0.651 NPC328479
Remote Similarity 0.6508 NPC309832
Remote Similarity 0.6505 NPC48938
Remote Similarity 0.6498 NPC39092
Remote Similarity 0.6497 NPC470204
Remote Similarity 0.6491 NPC64216
Remote Similarity 0.6489 NPC107374
Remote Similarity 0.6489 NPC21448
Remote Similarity 0.6489 NPC156461
Remote Similarity 0.6478 NPC476492
Remote Similarity 0.6476 NPC471506
Remote Similarity 0.6473 NPC251936
Remote Similarity 0.6471 NPC59269
Remote Similarity 0.6471 NPC229974
Remote Similarity 0.6471 NPC5145
Remote Similarity 0.6465 NPC253687
Remote Similarity 0.6457 NPC54744
Remote Similarity 0.6455 NPC189068
Remote Similarity 0.6455 NPC164665
Remote Similarity 0.6455 NPC314957
Remote Similarity 0.6455 NPC116555
Remote Similarity 0.6452 NPC161659
Remote Similarity 0.6452 NPC193761
Remote Similarity 0.6452 NPC209525
Remote Similarity 0.6452 NPC216159
Remote Similarity 0.6441 NPC320968
Remote Similarity 0.6438 NPC475288
Remote Similarity 0.6432 NPC317105
Remote Similarity 0.6425 NPC282531
Remote Similarity 0.6425 NPC472110
Remote Similarity 0.6425 NPC472109
Remote Similarity 0.6422 NPC115595
Remote Similarity 0.6421 NPC269827
Remote Similarity 0.6421 NPC219313
Remote Similarity 0.6409 NPC166492
Remote Similarity 0.6409 NPC473362
Remote Similarity 0.6402 NPC316756
Remote Similarity 0.64 NPC472027
Remote Similarity 0.64 NPC177996
Remote Similarity 0.64 NPC33382
Remote Similarity 0.64 NPC147983
Remote Similarity 0.6393 NPC470500
Remote Similarity 0.6386 NPC222174
Remote Similarity 0.6383 NPC314152
Remote Similarity 0.6382 NPC225018
Remote Similarity 0.6378 NPC476219
Remote Similarity 0.6377 NPC233936
Remote Similarity 0.6373 NPC114209
Remote Similarity 0.6368 NPC197068
Remote Similarity 0.6356 NPC50511
Remote Similarity 0.6354 NPC136349
Remote Similarity 0.6352 NPC470729
Remote Similarity 0.6352 NPC470730
Remote Similarity 0.6352 NPC477176
Remote Similarity 0.6352 NPC477175
Remote Similarity 0.6351 NPC478158
Remote Similarity 0.635 NPC311276
Remote Similarity 0.6346 NPC270834
Remote Similarity 0.6344 NPC281049
Remote Similarity 0.6337 NPC63751
Remote Similarity 0.6337 NPC290959
Remote Similarity 0.6332 NPC122141
Remote Similarity 0.6327 NPC471192
Remote Similarity 0.6325 NPC475859
Remote Similarity 0.6325 NPC477177
Remote Similarity 0.6325 NPC475969
Remote Similarity 0.6325 NPC474877
Remote Similarity 0.6321 NPC95783
Remote Similarity 0.6318 NPC470505
Remote Similarity 0.6316 NPC284678
Remote Similarity 0.6313 NPC469762
Remote Similarity 0.631 NPC129756
Remote Similarity 0.6308 NPC302778
Remote Similarity 0.6308 NPC212551
Remote Similarity 0.6301 NPC476874
Remote Similarity 0.6298 NPC89987
Remote Similarity 0.6298 NPC477891
Remote Similarity 0.6298 NPC165743
Remote Similarity 0.6295 NPC242923
Remote Similarity 0.6294 NPC476297
Remote Similarity 0.6293 NPC469938
Remote Similarity 0.6293 NPC313897
Remote Similarity 0.6289 NPC185991
Remote Similarity 0.6289 NPC211025
Remote Similarity 0.6289 NPC85689
Remote Similarity 0.6287 NPC49217
Remote Similarity 0.6283 NPC478157
Remote Similarity 0.6283 NPC250835
Remote Similarity 0.628 NPC141377
Remote Similarity 0.6277 NPC476817
Remote Similarity 0.6276 NPC174802
Remote Similarity 0.6271 NPC63279
Remote Similarity 0.6269 NPC324484
Remote Similarity 0.6269 NPC40779
Remote Similarity 0.6263 NPC469785
Remote Similarity 0.6256 NPC475506
Remote Similarity 0.6256 NPC470732
Remote Similarity 0.6256 NPC94752
Remote Similarity 0.6256 NPC472816
Remote Similarity 0.6256 NPC470731
Remote Similarity 0.6256 NPC321814
Remote Similarity 0.625 NPC313884
Remote Similarity 0.625 NPC98371
Remote Similarity 0.6245 NPC297642
Remote Similarity 0.6245 NPC56271
Remote Similarity 0.6244 NPC224076
Remote Similarity 0.6244 NPC475070
Remote Similarity 0.6244 NPC325903
Remote Similarity 0.6239 NPC156003
Remote Similarity 0.6239 NPC473757
Remote Similarity 0.6238 NPC325906
Remote Similarity 0.6238 NPC108011
Remote Similarity 0.6234 NPC312942
Remote Similarity 0.6234 NPC327095
Remote Similarity 0.6232 NPC68354
Remote Similarity 0.6227 NPC155143
Remote Similarity 0.6224 NPC164952
Remote Similarity 0.6224 NPC130586
Remote Similarity 0.6222 NPC72956
Remote Similarity 0.6218 NPC121222
Remote Similarity 0.6212 NPC226245
Remote Similarity 0.621 NPC23420
Remote Similarity 0.621 NPC303820
Remote Similarity 0.621 NPC106771
Remote Similarity 0.621 NPC205254
Remote Similarity 0.6209 NPC62510
Remote Similarity 0.6207 NPC54988
Remote Similarity 0.6207 NPC40455
Remote Similarity 0.6205 NPC161224
Remote Similarity 0.6205 NPC162860
Remote Similarity 0.6202 NPC133261
Remote Similarity 0.6201 NPC473310
Remote Similarity 0.62 NPC300238
Remote Similarity 0.6195 NPC153980
Remote Similarity 0.6195 NPC6865
Remote Similarity 0.6193 NPC212213
Remote Similarity 0.6193 NPC473640
Remote Similarity 0.619 NPC472108
Remote Similarity 0.619 NPC139291
Remote Similarity 0.6186 NPC324149
Remote Similarity 0.6185 NPC63109
Remote Similarity 0.6184 NPC472122
Remote Similarity 0.6184 NPC24594
Remote Similarity 0.6184 NPC280852
Remote Similarity 0.6182 NPC475935
Remote Similarity 0.6182 NPC54537
Remote Similarity 0.6182 NPC52909
Remote Similarity 0.6182 NPC94211
Remote Similarity 0.618 NPC19170
Remote Similarity 0.6179 NPC474707
Remote Similarity 0.6172 NPC24864
Remote Similarity 0.6172 NPC16659
Remote Similarity 0.6171 NPC473376
Remote Similarity 0.617 NPC314954
Remote Similarity 0.6167 NPC30540
Remote Similarity 0.6165 NPC208060
Remote Similarity 0.6164 NPC100321
Remote Similarity 0.6164 NPC187558
Remote Similarity 0.6164 NPC474767
Remote Similarity 0.6164 NPC313421

Drug Structure

External Identifiers

TTD   DNCL003418
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11597537
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  448.18
ALogP  -1.5709
MLogP  2.56
XLogP  2.606
HDA  8
HBD  3
Rotatable Bonds  9
TPSA  97.12
RO5 Violation  0