Drug Information

Drug ID:  NPD7857
Drug Name:  Deleobuvir
Molecular Formula:  C34H33BrN6O3
Canonical SMILES:  OC(=O)/C=C/c1ccc2c(c1)n(C)c(n2)C1(CCC1)N=C(c1ccc2c(c1)n(C)c(c2C1CCCC1)c1ncc(cn1)Br)O
Standard InCHI:  InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+
Standard InCHIKey:  BMAIGAHXAJEULY-UKTHLTGXSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7857

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 0.7415 NPC130570
Intermediate Similarity 0.7333 NPC116622
Intermediate Similarity 0.7179 NPC282247
Intermediate Similarity 0.7168 NPC474916
Intermediate Similarity 0.7149 NPC156003
Intermediate Similarity 0.704 NPC295452
Intermediate Similarity 0.704 NPC171393
Intermediate Similarity 0.7005 NPC317054
Remote Similarity 0.6992 NPC471603
Remote Similarity 0.6977 NPC63109
Remote Similarity 0.6972 NPC39092
Remote Similarity 0.6955 NPC77101
Remote Similarity 0.695 NPC74619
Remote Similarity 0.6926 NPC132631
Remote Similarity 0.6926 NPC103687
Remote Similarity 0.6897 NPC57398
Remote Similarity 0.6842 NPC69843
Remote Similarity 0.6814 NPC472289
Remote Similarity 0.6805 NPC267811
Remote Similarity 0.6797 NPC212213
Remote Similarity 0.6787 NPC267078
Remote Similarity 0.6787 NPC935
Remote Similarity 0.677 NPC254762
Remote Similarity 0.6761 NPC107160
Remote Similarity 0.676 NPC474357
Remote Similarity 0.6756 NPC150447
Remote Similarity 0.6752 NPC211813
Remote Similarity 0.6747 NPC470323
Remote Similarity 0.6739 NPC195314
Remote Similarity 0.6736 NPC54981
Remote Similarity 0.6719 NPC30540
Remote Similarity 0.6707 NPC229893
Remote Similarity 0.6696 NPC477891
Remote Similarity 0.6694 NPC476491
Remote Similarity 0.6681 NPC116555
Remote Similarity 0.668 NPC313884
Remote Similarity 0.668 NPC98371
Remote Similarity 0.668 NPC285343
Remote Similarity 0.668 NPC28945
Remote Similarity 0.6667 NPC476041
Remote Similarity 0.6667 NPC304926
Remote Similarity 0.6653 NPC2497
Remote Similarity 0.6653 NPC53144
Remote Similarity 0.6653 NPC200836
Remote Similarity 0.6652 NPC239954
Remote Similarity 0.6638 NPC54537
Remote Similarity 0.6627 NPC220852
Remote Similarity 0.6624 NPC470505
Remote Similarity 0.6624 NPC475070
Remote Similarity 0.6623 NPC198673
Remote Similarity 0.6622 NPC469938
Remote Similarity 0.6621 NPC478183
Remote Similarity 0.6611 NPC71238
Remote Similarity 0.6606 NPC477633
Remote Similarity 0.6606 NPC478182
Remote Similarity 0.6601 NPC263937
Remote Similarity 0.6601 NPC94428
Remote Similarity 0.6601 NPC158055
Remote Similarity 0.6599 NPC31097
Remote Similarity 0.6598 NPC477114
Remote Similarity 0.6593 NPC243058
Remote Similarity 0.6581 NPC265576
Remote Similarity 0.6581 NPC168911
Remote Similarity 0.6578 NPC24864
Remote Similarity 0.6577 NPC208060
Remote Similarity 0.6569 NPC166492
Remote Similarity 0.6569 NPC473362
Remote Similarity 0.6569 NPC243850
Remote Similarity 0.6559 NPC474896
Remote Similarity 0.6534 NPC477607
Remote Similarity 0.6532 NPC476688
Remote Similarity 0.6532 NPC105758
Remote Similarity 0.6532 NPC476686
Remote Similarity 0.6529 NPC242923
Remote Similarity 0.6527 NPC476124
Remote Similarity 0.6527 NPC476121
Remote Similarity 0.652 NPC48938
Remote Similarity 0.6509 NPC324149
Remote Similarity 0.6507 NPC90415
Remote Similarity 0.6504 NPC473310
Remote Similarity 0.6498 NPC477861
Remote Similarity 0.6494 NPC6215
Remote Similarity 0.6491 NPC203635
Remote Similarity 0.6489 NPC472067
Remote Similarity 0.6489 NPC472066
Remote Similarity 0.6489 NPC472031
Remote Similarity 0.6488 NPC85273
Remote Similarity 0.6486 NPC164664
Remote Similarity 0.6485 NPC473376
Remote Similarity 0.6482 NPC21461
Remote Similarity 0.6478 NPC250178
Remote Similarity 0.6476 NPC144114
Remote Similarity 0.6475 NPC31700
Remote Similarity 0.6471 NPC193761
Remote Similarity 0.6468 NPC293487
Remote Similarity 0.6463 NPC280290
Remote Similarity 0.6463 NPC15102
Remote Similarity 0.6461 NPC82370
Remote Similarity 0.6458 NPC475288
Remote Similarity 0.6456 NPC303820
Remote Similarity 0.6456 NPC205254
Remote Similarity 0.6456 NPC23420
Remote Similarity 0.6456 NPC106771
Remote Similarity 0.6452 NPC272174
Remote Similarity 0.6449 NPC250835
Remote Similarity 0.6441 NPC278874
Remote Similarity 0.6437 NPC178858
Remote Similarity 0.6432 NPC16659
Remote Similarity 0.6429 NPC52909
Remote Similarity 0.6429 NPC475935
Remote Similarity 0.6429 NPC94211
Remote Similarity 0.6426 NPC473317
Remote Similarity 0.6426 NPC471506
Remote Similarity 0.6423 NPC62995
Remote Similarity 0.6417 NPC476451
Remote Similarity 0.6416 NPC219848
Remote Similarity 0.6408 NPC477610
Remote Similarity 0.6405 NPC82548
Remote Similarity 0.6405 NPC314957
Remote Similarity 0.6403 NPC477608
Remote Similarity 0.6402 NPC473761
Remote Similarity 0.64 NPC41318
Remote Similarity 0.64 NPC469312
Remote Similarity 0.6395 NPC41679
Remote Similarity 0.6392 NPC207686
Remote Similarity 0.6391 NPC476341
Remote Similarity 0.6389 NPC214980
Remote Similarity 0.6388 NPC256268
Remote Similarity 0.6388 NPC265710
Remote Similarity 0.638 NPC478184
Remote Similarity 0.638 NPC317105
Remote Similarity 0.6379 NPC321708
Remote Similarity 0.6377 NPC471536
Remote Similarity 0.6374 NPC117980
Remote Similarity 0.6372 NPC203754
Remote Similarity 0.6372 NPC150048
Remote Similarity 0.6371 NPC131887
Remote Similarity 0.6371 NPC477609
Remote Similarity 0.6367 NPC294620
Remote Similarity 0.6367 NPC141053
Remote Similarity 0.6364 NPC323244
Remote Similarity 0.6364 NPC62749
Remote Similarity 0.6364 NPC187145
Remote Similarity 0.636 NPC469308
Remote Similarity 0.6356 NPC147983
Remote Similarity 0.6356 NPC177996
Remote Similarity 0.6356 NPC313791
Remote Similarity 0.6353 NPC160666
Remote Similarity 0.6352 NPC5145
Remote Similarity 0.6352 NPC231536
Remote Similarity 0.6349 NPC470500
Remote Similarity 0.6349 NPC314648
Remote Similarity 0.6349 NPC125597
Remote Similarity 0.6349 NPC476818
Remote Similarity 0.6348 NPC472294
Remote Similarity 0.6348 NPC108011
Remote Similarity 0.6345 NPC81535
Remote Similarity 0.6344 NPC59269
Remote Similarity 0.6341 NPC317752
Remote Similarity 0.634 NPC473178
Remote Similarity 0.6339 NPC32534
Remote Similarity 0.6337 NPC287208
Remote Similarity 0.6335 NPC478185
Remote Similarity 0.6331 NPC27041
Remote Similarity 0.6331 NPC469727
Remote Similarity 0.6328 NPC279189
Remote Similarity 0.6328 NPC200553
Remote Similarity 0.6322 NPC238457
Remote Similarity 0.6322 NPC473312
Remote Similarity 0.632 NPC265111
Remote Similarity 0.6318 NPC477634
Remote Similarity 0.6316 NPC478157
Remote Similarity 0.6311 NPC174672
Remote Similarity 0.6311 NPC174758
Remote Similarity 0.6303 NPC67288
Remote Similarity 0.6303 NPC102008
Remote Similarity 0.6301 NPC153980
Remote Similarity 0.6301 NPC318299
Remote Similarity 0.6301 NPC75634
Remote Similarity 0.6301 NPC6865
Remote Similarity 0.63 NPC280852
Remote Similarity 0.6296 NPC288445
Remote Similarity 0.6295 NPC470502
Remote Similarity 0.6288 NPC107836
Remote Similarity 0.6284 NPC81175
Remote Similarity 0.6282 NPC95783
Remote Similarity 0.628 NPC308906
Remote Similarity 0.628 NPC48317
Remote Similarity 0.6279 NPC174489
Remote Similarity 0.6279 NPC325976
Remote Similarity 0.6278 NPC14812
Remote Similarity 0.6277 NPC284678
Remote Similarity 0.6276 NPC293917
Remote Similarity 0.6275 NPC33949
Remote Similarity 0.6275 NPC473757
Remote Similarity 0.6275 NPC54744
Remote Similarity 0.6272 NPC240088
Remote Similarity 0.6272 NPC473380
Remote Similarity 0.6271 NPC474180
Remote Similarity 0.6271 NPC188821

Drug Structure

External Identifiers

TTD   DIB005443
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  652.18
ALogP  0.7269
MLogP  4.1
XLogP  7.113
HDA  9
HBD  2
Rotatable Bonds  12
TPSA  118.42
RO5 Violation  1