Drug Information

Drug ID:  NPD5437
Drug Name:  
Molecular Formula:  C23H20F3N5O2
Canonical SMILES:  O=C(N1CCC(=Cc2cccc(c2)Oc2ccc(cn2)C(F)(F)F)CC1)N=c1cccn[nH]1
Standard InCHI:  InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
Standard InCHIKey:  BATCTBJIJJEPHM-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5437

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 0.7238 NPC476465
Intermediate Similarity 0.7089 NPC290689
Intermediate Similarity 0.7083 NPC471178
Intermediate Similarity 0.7019 NPC476578
Intermediate Similarity 0.7019 NPC4071
Intermediate Similarity 0.7019 NPC476582
Remote Similarity 0.6979 NPC471177
Remote Similarity 0.6979 NPC59779
Remote Similarity 0.6979 NPC124542
Remote Similarity 0.6976 NPC195268
Remote Similarity 0.6976 NPC133140
Remote Similarity 0.6934 NPC118832
Remote Similarity 0.6934 NPC36229
Remote Similarity 0.6934 NPC476581
Remote Similarity 0.6934 NPC47059
Remote Similarity 0.6934 NPC285558
Remote Similarity 0.6934 NPC329708
Remote Similarity 0.6934 NPC16452
Remote Similarity 0.6934 NPC264166
Remote Similarity 0.6934 NPC274291
Remote Similarity 0.6934 NPC165349
Remote Similarity 0.6927 NPC92111
Remote Similarity 0.6916 NPC82548
Remote Similarity 0.6878 NPC76748
Remote Similarity 0.6866 NPC470474
Remote Similarity 0.686 NPC289786
Remote Similarity 0.686 NPC307963
Remote Similarity 0.6829 NPC296527
Remote Similarity 0.6825 NPC315957
Remote Similarity 0.681 NPC127085
Remote Similarity 0.6794 NPC473053
Remote Similarity 0.6792 NPC31930
Remote Similarity 0.6791 NPC313189
Remote Similarity 0.6777 NPC287437
Remote Similarity 0.6757 NPC17565
Remote Similarity 0.6745 NPC477019
Remote Similarity 0.6745 NPC176538
Remote Similarity 0.6728 NPC174758
Remote Similarity 0.6723 NPC56271
Remote Similarity 0.6718 NPC177404
Remote Similarity 0.6713 NPC135549
Remote Similarity 0.6712 NPC53069
Remote Similarity 0.6712 NPC112206
Remote Similarity 0.6712 NPC296482
Remote Similarity 0.6712 NPC202768
Remote Similarity 0.6712 NPC202605
Remote Similarity 0.6697 NPC123976
Remote Similarity 0.6697 NPC167860
Remote Similarity 0.6696 NPC180504
Remote Similarity 0.6682 NPC476287
Remote Similarity 0.6667 NPC470164
Remote Similarity 0.6667 NPC323345
Remote Similarity 0.6667 NPC329793
Remote Similarity 0.6667 NPC208284
Remote Similarity 0.6651 NPC174672
Remote Similarity 0.6637 NPC65277
Remote Similarity 0.6636 NPC96405
Remote Similarity 0.6636 NPC171409
Remote Similarity 0.6635 NPC251090
Remote Similarity 0.6633 NPC476518
Remote Similarity 0.6623 NPC157931
Remote Similarity 0.6606 NPC162530
Remote Similarity 0.6606 NPC287208
Remote Similarity 0.66 NPC14651
Remote Similarity 0.66 NPC121658
Remote Similarity 0.6599 NPC97367
Remote Similarity 0.659 NPC472111
Remote Similarity 0.6589 NPC234197
Remote Similarity 0.6585 NPC176127
Remote Similarity 0.6574 NPC476138
Remote Similarity 0.6574 NPC475774
Remote Similarity 0.6574 NPC245816
Remote Similarity 0.6558 NPC232727
Remote Similarity 0.6557 NPC194967
Remote Similarity 0.655 NPC257851
Remote Similarity 0.6547 NPC274982
Remote Similarity 0.6545 NPC470020
Remote Similarity 0.6544 NPC210256
Remote Similarity 0.6537 NPC201508
Remote Similarity 0.6537 NPC161887
Remote Similarity 0.6535 NPC312872
Remote Similarity 0.6533 NPC168209
Remote Similarity 0.6533 NPC193267
Remote Similarity 0.6533 NPC308906
Remote Similarity 0.6533 NPC213530
Remote Similarity 0.6516 NPC242923
Remote Similarity 0.6515 NPC473057
Remote Similarity 0.6509 NPC101543
Remote Similarity 0.6509 NPC469554
Remote Similarity 0.6504 NPC472099
Remote Similarity 0.6495 NPC26872
Remote Similarity 0.6486 NPC251160
Remote Similarity 0.6485 NPC111624
Remote Similarity 0.6481 NPC255800
Remote Similarity 0.6481 NPC96584
Remote Similarity 0.648 NPC26850
Remote Similarity 0.6474 NPC471323
Remote Similarity 0.6459 NPC66083
Remote Similarity 0.6457 NPC236668
Remote Similarity 0.6457 NPC266931
Remote Similarity 0.6456 NPC99891
Remote Similarity 0.6455 NPC477111
Remote Similarity 0.6452 NPC211813
Remote Similarity 0.645 NPC471762
Remote Similarity 0.645 NPC314954
Remote Similarity 0.6449 NPC224928
Remote Similarity 0.6447 NPC175150
Remote Similarity 0.6447 NPC243633
Remote Similarity 0.6444 NPC473513
Remote Similarity 0.6444 NPC305984
Remote Similarity 0.6435 NPC19872
Remote Similarity 0.6432 NPC118511
Remote Similarity 0.6429 NPC146976
Remote Similarity 0.6426 NPC295228
Remote Similarity 0.6422 NPC288943
Remote Similarity 0.6419 NPC322482
Remote Similarity 0.6416 NPC173080
Remote Similarity 0.6416 NPC473822
Remote Similarity 0.6415 NPC99666
Remote Similarity 0.6413 NPC472098
Remote Similarity 0.6413 NPC26679
Remote Similarity 0.6413 NPC264176
Remote Similarity 0.6411 NPC171171
Remote Similarity 0.6402 NPC13880
Remote Similarity 0.6396 NPC471304
Remote Similarity 0.6394 NPC84478
Remote Similarity 0.639 NPC283152
Remote Similarity 0.6386 NPC314940
Remote Similarity 0.6386 NPC473764
Remote Similarity 0.6385 NPC198673
Remote Similarity 0.638 NPC475910
Remote Similarity 0.6379 NPC66777
Remote Similarity 0.6377 NPC219963
Remote Similarity 0.6377 NPC266551
Remote Similarity 0.6376 NPC295898
Remote Similarity 0.6372 NPC469727
Remote Similarity 0.6372 NPC267928
Remote Similarity 0.6368 NPC108469
Remote Similarity 0.6364 NPC470018
Remote Similarity 0.6364 NPC314002
Remote Similarity 0.6364 NPC477113
Remote Similarity 0.6359 NPC329747
Remote Similarity 0.6351 NPC185782
Remote Similarity 0.6347 NPC469440
Remote Similarity 0.6346 NPC220765
Remote Similarity 0.6343 NPC168911
Remote Similarity 0.6337 NPC26543
Remote Similarity 0.6336 NPC74575
Remote Similarity 0.6335 NPC193238
Remote Similarity 0.6333 NPC75179
Remote Similarity 0.6333 NPC61350
Remote Similarity 0.6329 NPC168486
Remote Similarity 0.6329 NPC271792
Remote Similarity 0.6329 NPC222592
Remote Similarity 0.6327 NPC170114
Remote Similarity 0.6326 NPC242209
Remote Similarity 0.632 NPC473449
Remote Similarity 0.6318 NPC475070
Remote Similarity 0.6318 NPC289086
Remote Similarity 0.6316 NPC284559
Remote Similarity 0.6316 NPC204717
Remote Similarity 0.6311 NPC149471
Remote Similarity 0.6311 NPC271215
Remote Similarity 0.6311 NPC184964
Remote Similarity 0.6309 NPC311906
Remote Similarity 0.6308 NPC329541
Remote Similarity 0.6308 NPC103230
Remote Similarity 0.63 NPC304926
Remote Similarity 0.63 NPC476041
Remote Similarity 0.6298 NPC49547
Remote Similarity 0.6298 NPC206201
Remote Similarity 0.6293 NPC132631
Remote Similarity 0.6293 NPC103687
Remote Similarity 0.6287 NPC477549
Remote Similarity 0.6286 NPC20249
Remote Similarity 0.6284 NPC121772
Remote Similarity 0.6283 NPC470549
Remote Similarity 0.6282 NPC469792
Remote Similarity 0.6277 NPC130570
Remote Similarity 0.6274 NPC472289
Remote Similarity 0.6273 NPC53144
Remote Similarity 0.6273 NPC162484
Remote Similarity 0.6271 NPC141053
Remote Similarity 0.6267 NPC94157
Remote Similarity 0.6267 NPC72211
Remote Similarity 0.6267 NPC471603
Remote Similarity 0.6267 NPC239954
Remote Similarity 0.6267 NPC316981
Remote Similarity 0.6266 NPC187145
Remote Similarity 0.6263 NPC315257
Remote Similarity 0.6262 NPC150048
Remote Similarity 0.6262 NPC203754
Remote Similarity 0.6261 NPC310118
Remote Similarity 0.6256 NPC288349
Remote Similarity 0.6256 NPC204385
Remote Similarity 0.625 NPC188420
Remote Similarity 0.625 NPC70259
Remote Similarity 0.6244 NPC471593
Remote Similarity 0.624 NPC472434
Remote Similarity 0.6239 NPC469592

Drug Structure

External Identifiers

TTD   DIB018024
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   24771824
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  455.16
ALogP  0.7316
MLogP  2.89
XLogP  5.905
HDA  6
HBD  1
Rotatable Bonds  9
TPSA  79.18
RO5 Violation  1