Drug Information

Drug ID:  NPD7117
Drug Name:  Bi-2536
Molecular Formula:  C28H39N7O3
Canonical SMILES:  CC[C@H]1N(C2CCCC2)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=NC1CCN(CC1)C)O
Standard InCHI:  InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
Standard InCHIKey:  XQVVPGYIWAGRNI-JOCHJYFZSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7117

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 0.7456 NPC242923
Intermediate Similarity 0.7382 NPC308906
Intermediate Similarity 0.7325 NPC30540
Intermediate Similarity 0.7166 NPC295452
Intermediate Similarity 0.7166 NPC171393
Intermediate Similarity 0.7161 NPC17565
Intermediate Similarity 0.7149 NPC160666
Intermediate Similarity 0.7113 NPC65277
Intermediate Similarity 0.7029 NPC17305
Remote Similarity 0.6996 NPC472031
Remote Similarity 0.6996 NPC472066
Remote Similarity 0.6996 NPC472067
Remote Similarity 0.6983 NPC132631
Remote Similarity 0.6983 NPC103687
Remote Similarity 0.6969 NPC56271
Remote Similarity 0.6933 NPC12100
Remote Similarity 0.6926 NPC314954
Remote Similarity 0.6917 NPC472068
Remote Similarity 0.6901 NPC130570
Remote Similarity 0.6897 NPC47059
Remote Similarity 0.6897 NPC329708
Remote Similarity 0.6897 NPC118832
Remote Similarity 0.6897 NPC264166
Remote Similarity 0.6897 NPC165349
Remote Similarity 0.6897 NPC274291
Remote Similarity 0.6895 NPC295228
Remote Similarity 0.6885 NPC323244
Remote Similarity 0.6863 NPC26543
Remote Similarity 0.6853 NPC476138
Remote Similarity 0.6853 NPC245816
Remote Similarity 0.6842 NPC469554
Remote Similarity 0.6842 NPC328924
Remote Similarity 0.6816 NPC257851
Remote Similarity 0.6816 NPC187145
Remote Similarity 0.6816 NPC186351
Remote Similarity 0.6809 NPC477111
Remote Similarity 0.6808 NPC478006
Remote Similarity 0.6805 NPC250178
Remote Similarity 0.68 NPC184225
Remote Similarity 0.678 NPC315467
Remote Similarity 0.6774 NPC101543
Remote Similarity 0.6765 NPC471603
Remote Similarity 0.6761 NPC115595
Remote Similarity 0.6755 NPC478009
Remote Similarity 0.6755 NPC478010
Remote Similarity 0.675 NPC8022
Remote Similarity 0.675 NPC470799
Remote Similarity 0.675 NPC477110
Remote Similarity 0.6748 NPC157931
Remote Similarity 0.6737 NPC82548
Remote Similarity 0.6736 NPC213530
Remote Similarity 0.6736 NPC476287
Remote Similarity 0.6736 NPC193267
Remote Similarity 0.6732 NPC142385
Remote Similarity 0.6732 NPC477795
Remote Similarity 0.6732 NPC477796
Remote Similarity 0.6732 NPC477806
Remote Similarity 0.6732 NPC477805
Remote Similarity 0.6726 NPC472289
Remote Similarity 0.6725 NPC280638
Remote Similarity 0.6724 NPC315957
Remote Similarity 0.6722 NPC305984
Remote Similarity 0.6719 NPC471891
Remote Similarity 0.6709 NPC475774
Remote Similarity 0.6706 NPC208522
Remote Similarity 0.6695 NPC26679
Remote Similarity 0.6693 NPC473312
Remote Similarity 0.6693 NPC72905
Remote Similarity 0.6682 NPC161887
Remote Similarity 0.668 NPC471614
Remote Similarity 0.6679 NPC74619
Remote Similarity 0.6667 NPC476451
Remote Similarity 0.6667 NPC184680
Remote Similarity 0.6667 NPC53534
Remote Similarity 0.6667 NPC35761
Remote Similarity 0.6667 NPC472061
Remote Similarity 0.6667 NPC162530
Remote Similarity 0.6654 NPC314882
Remote Similarity 0.6653 NPC477113
Remote Similarity 0.6653 NPC476041
Remote Similarity 0.6653 NPC304926
Remote Similarity 0.6652 NPC176538
Remote Similarity 0.6652 NPC230805
Remote Similarity 0.664 NPC41679
Remote Similarity 0.664 NPC470785
Remote Similarity 0.664 NPC24370
Remote Similarity 0.664 NPC319232
Remote Similarity 0.664 NPC470784
Remote Similarity 0.664 NPC49547
Remote Similarity 0.6639 NPC132642
Remote Similarity 0.6639 NPC185782
Remote Similarity 0.663 NPC478012
Remote Similarity 0.663 NPC478011
Remote Similarity 0.6627 NPC39092
Remote Similarity 0.6626 NPC303658
Remote Similarity 0.6626 NPC173080
Remote Similarity 0.6617 NPC314056
Remote Similarity 0.6613 NPC6215
Remote Similarity 0.6612 NPC147983
Remote Similarity 0.6612 NPC177996
Remote Similarity 0.6611 NPC167860
Remote Similarity 0.6611 NPC123976
Remote Similarity 0.661 NPC475070
Remote Similarity 0.6609 NPC287437
Remote Similarity 0.6605 NPC314176
Remote Similarity 0.6602 NPC316224
Remote Similarity 0.6597 NPC287208
Remote Similarity 0.6594 NPC477633
Remote Similarity 0.6586 NPC237978
Remote Similarity 0.6586 NPC471762
Remote Similarity 0.6585 NPC280272
Remote Similarity 0.6582 NPC472111
Remote Similarity 0.6579 NPC152620
Remote Similarity 0.6577 NPC137353
Remote Similarity 0.6573 NPC470018
Remote Similarity 0.6573 NPC2497
Remote Similarity 0.6571 NPC472099
Remote Similarity 0.6569 NPC174758
Remote Similarity 0.6561 NPC477549
Remote Similarity 0.656 NPC69843
Remote Similarity 0.656 NPC326363
Remote Similarity 0.6559 NPC322482
Remote Similarity 0.6548 NPC141053
Remote Similarity 0.6548 NPC323752
Remote Similarity 0.6546 NPC74575
Remote Similarity 0.6545 NPC310118
Remote Similarity 0.6545 NPC60621
Remote Similarity 0.6543 NPC478013
Remote Similarity 0.6538 NPC476167
Remote Similarity 0.6537 NPC75179
Remote Similarity 0.6537 NPC307963
Remote Similarity 0.6535 NPC28945
Remote Similarity 0.6533 NPC219963
Remote Similarity 0.6533 NPC266551
Remote Similarity 0.6532 NPC125597
Remote Similarity 0.6531 NPC315804
Remote Similarity 0.6531 NPC313804
Remote Similarity 0.6531 NPC136924
Remote Similarity 0.6529 NPC469592
Remote Similarity 0.6529 NPC471080
Remote Similarity 0.6527 NPC476465
Remote Similarity 0.6518 NPC216612
Remote Similarity 0.6515 NPC63109
Remote Similarity 0.6515 NPC54981
Remote Similarity 0.6513 NPC323345
Remote Similarity 0.6513 NPC470164
Remote Similarity 0.6511 NPC19872
Remote Similarity 0.6511 NPC249040
Remote Similarity 0.6511 NPC329793
Remote Similarity 0.651 NPC474183
Remote Similarity 0.65 NPC174672
Remote Similarity 0.65 NPC469589
Remote Similarity 0.6496 NPC192315
Remote Similarity 0.6491 NPC150447
Remote Similarity 0.649 NPC467439
Remote Similarity 0.6488 NPC112206
Remote Similarity 0.6488 NPC202605
Remote Similarity 0.6488 NPC94157
Remote Similarity 0.6484 NPC471178
Remote Similarity 0.6484 NPC477634
Remote Similarity 0.6483 NPC232727
Remote Similarity 0.6482 NPC220852
Remote Similarity 0.6481 NPC251090
Remote Similarity 0.6478 NPC473317
Remote Similarity 0.6475 NPC51854
Remote Similarity 0.6473 NPC113369
Remote Similarity 0.6473 NPC471304
Remote Similarity 0.6473 NPC5145
Remote Similarity 0.6471 NPC285343
Remote Similarity 0.6468 NPC476578
Remote Similarity 0.6468 NPC128823
Remote Similarity 0.6468 NPC4071
Remote Similarity 0.6468 NPC260434
Remote Similarity 0.6468 NPC476582
Remote Similarity 0.6462 NPC161801
Remote Similarity 0.6459 NPC148889
Remote Similarity 0.6459 NPC81175
Remote Similarity 0.6458 NPC179896
Remote Similarity 0.6458 NPC475910
Remote Similarity 0.6457 NPC325976
Remote Similarity 0.6456 NPC211813
Remote Similarity 0.6454 NPC194740
Remote Similarity 0.6454 NPC311906
Remote Similarity 0.6454 NPC66777
Remote Similarity 0.6453 NPC208751
Remote Similarity 0.6452 NPC46970
Remote Similarity 0.645 NPC92111
Remote Similarity 0.6446 NPC208284
Remote Similarity 0.6441 NPC121772
Remote Similarity 0.6437 NPC9729
Remote Similarity 0.6429 NPC223427
Remote Similarity 0.6426 NPC122436
Remote Similarity 0.6426 NPC64216
Remote Similarity 0.6423 NPC469594
Remote Similarity 0.642 NPC477861
Remote Similarity 0.6414 NPC473185
Remote Similarity 0.6414 NPC244536
Remote Similarity 0.6414 NPC107160
Remote Similarity 0.6414 NPC110151
Remote Similarity 0.6413 NPC472789

Drug Structure

External Identifiers

TTD   DCL000067
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11364421
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  521.31
ALogP  -3.2691
MLogP  3.44
XLogP  3.211
HDA  9
HBD  2
Rotatable Bonds  12
TPSA  106.42
RO5 Violation  0