Drug Information

Drug ID:  NPD6490
Drug Name:  Plevitrexed
Molecular Formula:  C26H25FN8O4
Canonical SMILES:  C#CCN(c1ccc(c(c1)F)C(=N[C@H](C(=O)O)CCc1n[nH]nn1)O)Cc1cc2c(O)nc(nc2cc1C)C
Standard InCHI:  InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
Standard InCHIKey:  IEJSCSAMMLUINT-NRFANRHFSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6490

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 0.7465 NPC254762
Intermediate Similarity 0.7315 NPC477891
Intermediate Similarity 0.7277 NPC208060
Intermediate Similarity 0.7156 NPC144114
Intermediate Similarity 0.715 NPC476688
Intermediate Similarity 0.715 NPC105758
Intermediate Similarity 0.715 NPC476686
Intermediate Similarity 0.7136 NPC278874
Intermediate Similarity 0.7066 NPC2497
Intermediate Similarity 0.704 NPC295452
Intermediate Similarity 0.704 NPC171393
Remote Similarity 0.6983 NPC130570
Remote Similarity 0.6975 NPC62995
Remote Similarity 0.6964 NPC472289
Remote Similarity 0.6948 NPC224632
Remote Similarity 0.6911 NPC116622
Remote Similarity 0.6904 NPC330009
Remote Similarity 0.6901 NPC473317
Remote Similarity 0.6888 NPC48317
Remote Similarity 0.6866 NPC164664
Remote Similarity 0.6857 NPC132631
Remote Similarity 0.6857 NPC103687
Remote Similarity 0.6833 NPC469928
Remote Similarity 0.6816 NPC125597
Remote Similarity 0.6814 NPC183805
Remote Similarity 0.6804 NPC471294
Remote Similarity 0.6783 NPC472193
Remote Similarity 0.6778 NPC471603
Remote Similarity 0.6744 NPC472066
Remote Similarity 0.6744 NPC472031
Remote Similarity 0.6744 NPC472067
Remote Similarity 0.674 NPC230805
Remote Similarity 0.6724 NPC306376
Remote Similarity 0.6696 NPC45850
Remote Similarity 0.6692 NPC74619
Remote Similarity 0.6654 NPC63109
Remote Similarity 0.6653 NPC476098
Remote Similarity 0.6602 NPC472068
Remote Similarity 0.658 NPC478010
Remote Similarity 0.658 NPC478009
Remote Similarity 0.657 NPC294620
Remote Similarity 0.6552 NPC51854
Remote Similarity 0.6549 NPC285343
Remote Similarity 0.6549 NPC28945
Remote Similarity 0.6543 NPC315467
Remote Similarity 0.6538 NPC153042
Remote Similarity 0.6523 NPC30540
Remote Similarity 0.6522 NPC128751
Remote Similarity 0.6522 NPC246700
Remote Similarity 0.6516 NPC237740
Remote Similarity 0.6513 NPC9729
Remote Similarity 0.6511 NPC102008
Remote Similarity 0.6504 NPC478006
Remote Similarity 0.6504 NPC473041
Remote Similarity 0.6502 NPC259545
Remote Similarity 0.65 NPC469734
Remote Similarity 0.6496 NPC220852
Remote Similarity 0.6494 NPC187145
Remote Similarity 0.6494 NPC106833
Remote Similarity 0.6494 NPC469497
Remote Similarity 0.6491 NPC190007
Remote Similarity 0.649 NPC74969
Remote Similarity 0.6477 NPC314882
Remote Similarity 0.6473 NPC477066
Remote Similarity 0.6473 NPC39679
Remote Similarity 0.6466 NPC220851
Remote Similarity 0.6463 NPC94943
Remote Similarity 0.6461 NPC9894
Remote Similarity 0.646 NPC232340
Remote Similarity 0.6457 NPC132329
Remote Similarity 0.6455 NPC159319
Remote Similarity 0.6454 NPC319232
Remote Similarity 0.6454 NPC214142
Remote Similarity 0.6454 NPC24370
Remote Similarity 0.6453 NPC478080
Remote Similarity 0.6448 NPC477067
Remote Similarity 0.6448 NPC478081
Remote Similarity 0.6448 NPC478082
Remote Similarity 0.6447 NPC19679
Remote Similarity 0.644 NPC51388
Remote Similarity 0.6437 NPC96321
Remote Similarity 0.6432 NPC243850
Remote Similarity 0.6432 NPC477065
Remote Similarity 0.6429 NPC304307
Remote Similarity 0.6429 NPC118559
Remote Similarity 0.6429 NPC34580
Remote Similarity 0.6429 NPC261251
Remote Similarity 0.6429 NPC124920
Remote Similarity 0.6429 NPC477633
Remote Similarity 0.6422 NPC329858
Remote Similarity 0.642 NPC184225
Remote Similarity 0.6417 NPC475070
Remote Similarity 0.6414 NPC313884
Remote Similarity 0.6414 NPC98371
Remote Similarity 0.6412 NPC17437
Remote Similarity 0.6406 NPC263937
Remote Similarity 0.6406 NPC94428
Remote Similarity 0.6403 NPC100547
Remote Similarity 0.6402 NPC162730
Remote Similarity 0.64 NPC478012
Remote Similarity 0.64 NPC478011
Remote Similarity 0.6393 NPC208284
Remote Similarity 0.6392 NPC474192
Remote Similarity 0.6392 NPC475720
Remote Similarity 0.6389 NPC214980
Remote Similarity 0.6387 NPC45459
Remote Similarity 0.6387 NPC315491
Remote Similarity 0.6385 NPC39092
Remote Similarity 0.6385 NPC473540
Remote Similarity 0.6383 NPC195314
Remote Similarity 0.6383 NPC276517
Remote Similarity 0.638 NPC32028
Remote Similarity 0.6378 NPC95240
Remote Similarity 0.6378 NPC322135
Remote Similarity 0.6378 NPC223409
Remote Similarity 0.6377 NPC314176
Remote Similarity 0.6376 NPC133306
Remote Similarity 0.6376 NPC212535
Remote Similarity 0.6374 NPC475666
Remote Similarity 0.6367 NPC473105
Remote Similarity 0.6364 NPC323244
Remote Similarity 0.6364 NPC53344
Remote Similarity 0.6356 NPC183407
Remote Similarity 0.6353 NPC14288
Remote Similarity 0.6353 NPC474701
Remote Similarity 0.6352 NPC234999
Remote Similarity 0.6352 NPC303951
Remote Similarity 0.6341 NPC250448
Remote Similarity 0.6341 NPC478074
Remote Similarity 0.6341 NPC77101
Remote Similarity 0.6339 NPC33949
Remote Similarity 0.6337 NPC470931
Remote Similarity 0.6336 NPC81939
Remote Similarity 0.6336 NPC472323
Remote Similarity 0.6335 NPC47298
Remote Similarity 0.6335 NPC315214
Remote Similarity 0.6333 NPC474116
Remote Similarity 0.6333 NPC57398
Remote Similarity 0.6331 NPC293151
Remote Similarity 0.6328 NPC321592
Remote Similarity 0.6328 NPC54803
Remote Similarity 0.6328 NPC328924
Remote Similarity 0.6327 NPC23294
Remote Similarity 0.6327 NPC87413
Remote Similarity 0.6324 NPC314056
Remote Similarity 0.6318 NPC249040
Remote Similarity 0.6316 NPC219336
Remote Similarity 0.6316 NPC88363
Remote Similarity 0.6314 NPC326363
Remote Similarity 0.6314 NPC69843
Remote Similarity 0.6309 NPC321708
Remote Similarity 0.6304 NPC284888
Remote Similarity 0.6304 NPC323752
Remote Similarity 0.6304 NPC323198
Remote Similarity 0.6301 NPC475778
Remote Similarity 0.6299 NPC470126
Remote Similarity 0.6296 NPC193777
Remote Similarity 0.629 NPC3207
Remote Similarity 0.629 NPC148183
Remote Similarity 0.629 NPC152768
Remote Similarity 0.6286 NPC471304
Remote Similarity 0.6286 NPC309845
Remote Similarity 0.6282 NPC95783
Remote Similarity 0.6282 NPC314333
Remote Similarity 0.628 NPC250178
Remote Similarity 0.6279 NPC245055
Remote Similarity 0.6279 NPC33064
Remote Similarity 0.6279 NPC325976
Remote Similarity 0.6276 NPC32200
Remote Similarity 0.6275 NPC253580
Remote Similarity 0.6275 NPC274640
Remote Similarity 0.6275 NPC317752
Remote Similarity 0.6275 NPC31700
Remote Similarity 0.6272 NPC279589
Remote Similarity 0.6272 NPC15573
Remote Similarity 0.6272 NPC183662
Remote Similarity 0.6272 NPC217372
Remote Similarity 0.627 NPC475910
Remote Similarity 0.627 NPC162748
Remote Similarity 0.627 NPC477111
Remote Similarity 0.6267 NPC126481
Remote Similarity 0.6267 NPC280548
Remote Similarity 0.6266 NPC328596
Remote Similarity 0.6266 NPC328318
Remote Similarity 0.6266 NPC206186
Remote Similarity 0.6261 NPC243834
Remote Similarity 0.6261 NPC141454
Remote Similarity 0.6261 NPC156704
Remote Similarity 0.6261 NPC70956
Remote Similarity 0.626 NPC242923
Remote Similarity 0.6256 NPC469938
Remote Similarity 0.6256 NPC303225
Remote Similarity 0.6255 NPC272174
Remote Similarity 0.6255 NPC478013
Remote Similarity 0.625 NPC45048
Remote Similarity 0.625 NPC178858
Remote Similarity 0.625 NPC329747
Remote Similarity 0.625 NPC118228
Remote Similarity 0.6245 NPC72980
Remote Similarity 0.6245 NPC475816

Drug Structure

External Identifiers

TTD   DCL000337; DNC001538; DCL000289
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   213022
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  532.20
ALogP  0.0391
MLogP  2.89
XLogP  3.84
HDA  11
HBD  4
Rotatable Bonds  16
TPSA  173.6
RO5 Violation  1