Drug Information

Drug ID:  NPD7559
Drug Name:  BN-2629
Molecular Formula:  C31H32N4O6
Canonical SMILES:  COc1cc2c(cc1OCCCOc1cc3N=C[C@H]4N(C(=O)c3cc1OC)CC(=C)C4)N=C[C@H]1N(C2=O)CC(=C)C1
Standard InCHI:  InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1
Standard InCHIKey:  RWZVMMQNDHPRQD-SFTDATJTSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7559

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
High Similarity 0.8911 NPC313327
Intermediate Similarity 0.8276 NPC163829
Intermediate Similarity 0.8058 NPC158551
Intermediate Similarity 0.7619 NPC473460
Intermediate Similarity 0.755 NPC270301
Intermediate Similarity 0.7488 NPC198401
Intermediate Similarity 0.7445 NPC172222
Intermediate Similarity 0.7442 NPC471561
Intermediate Similarity 0.7419 NPC159815
Intermediate Similarity 0.7419 NPC10732
Intermediate Similarity 0.7418 NPC268077
Intermediate Similarity 0.7349 NPC16249
Intermediate Similarity 0.7291 NPC28368
Intermediate Similarity 0.729 NPC207971
Intermediate Similarity 0.7281 NPC475133
Intermediate Similarity 0.723 NPC127178
Intermediate Similarity 0.7217 NPC71124
Intermediate Similarity 0.7209 NPC41216
Intermediate Similarity 0.7188 NPC10653
Intermediate Similarity 0.7188 NPC318525
Intermediate Similarity 0.7176 NPC473422
Intermediate Similarity 0.7176 NPC475147
Intermediate Similarity 0.7157 NPC5167
Intermediate Similarity 0.713 NPC126556
Intermediate Similarity 0.7124 NPC148124
Intermediate Similarity 0.7111 NPC476069
Intermediate Similarity 0.7109 NPC254957
Intermediate Similarity 0.7103 NPC5374
Intermediate Similarity 0.7085 NPC299582
Intermediate Similarity 0.7083 NPC473005
Intermediate Similarity 0.708 NPC99724
Intermediate Similarity 0.7074 NPC248903
Intermediate Similarity 0.7066 NPC303374
Intermediate Similarity 0.7062 NPC204970
Intermediate Similarity 0.7059 NPC220241
Intermediate Similarity 0.7059 NPC295479
Intermediate Similarity 0.7056 NPC100863
Intermediate Similarity 0.7054 NPC195636
Intermediate Similarity 0.7031 NPC26928
Intermediate Similarity 0.7022 NPC87560
Intermediate Similarity 0.7022 NPC195120
Remote Similarity 0.6996 NPC268223
Remote Similarity 0.699 NPC85613
Remote Similarity 0.6987 NPC122886
Remote Similarity 0.6982 NPC471532
Remote Similarity 0.6957 NPC476436
Remote Similarity 0.6951 NPC470481
Remote Similarity 0.6951 NPC470482
Remote Similarity 0.6951 NPC119722
Remote Similarity 0.6941 NPC14339
Remote Similarity 0.6937 NPC269449
Remote Similarity 0.693 NPC128476
Remote Similarity 0.6919 NPC471650
Remote Similarity 0.6894 NPC160113
Remote Similarity 0.6894 NPC476220
Remote Similarity 0.6887 NPC174629
Remote Similarity 0.6886 NPC118154
Remote Similarity 0.6886 NPC157983
Remote Similarity 0.6875 NPC116178
Remote Similarity 0.6872 NPC182853
Remote Similarity 0.6869 NPC470708
Remote Similarity 0.6864 NPC291173
Remote Similarity 0.6858 NPC471531
Remote Similarity 0.6857 NPC473007
Remote Similarity 0.685 NPC93653
Remote Similarity 0.6847 NPC207873
Remote Similarity 0.6847 NPC100573
Remote Similarity 0.6844 NPC321166
Remote Similarity 0.6844 NPC473006
Remote Similarity 0.6844 NPC217903
Remote Similarity 0.6842 NPC314659
Remote Similarity 0.684 NPC19175
Remote Similarity 0.6837 NPC243626
Remote Similarity 0.6835 NPC138830
Remote Similarity 0.6835 NPC67904
Remote Similarity 0.6826 NPC71539
Remote Similarity 0.6826 NPC250960
Remote Similarity 0.6822 NPC253675
Remote Similarity 0.6822 NPC473004
Remote Similarity 0.6809 NPC476429
Remote Similarity 0.6808 NPC473008
Remote Similarity 0.6802 NPC198160
Remote Similarity 0.68 NPC127996
Remote Similarity 0.6794 NPC197335
Remote Similarity 0.6783 NPC118189
Remote Similarity 0.6778 NPC476258
Remote Similarity 0.6778 NPC304837
Remote Similarity 0.6776 NPC1820
Remote Similarity 0.6774 NPC272706
Remote Similarity 0.6768 NPC119669
Remote Similarity 0.6766 NPC217176
Remote Similarity 0.6748 NPC86469
Remote Similarity 0.6745 NPC116007
Remote Similarity 0.6745 NPC83511
Remote Similarity 0.6738 NPC266994
Remote Similarity 0.6731 NPC9475
Remote Similarity 0.6726 NPC308943
Remote Similarity 0.6723 NPC154922
Remote Similarity 0.6715 NPC164608
Remote Similarity 0.671 NPC76478
Remote Similarity 0.6708 NPC168922
Remote Similarity 0.6699 NPC308267
Remote Similarity 0.6695 NPC231924
Remote Similarity 0.6682 NPC477161
Remote Similarity 0.6681 NPC82541
Remote Similarity 0.6681 NPC74216
Remote Similarity 0.668 NPC1608
Remote Similarity 0.6667 NPC153631
Remote Similarity 0.6667 NPC283810
Remote Similarity 0.6667 NPC55470
Remote Similarity 0.6667 NPC73280
Remote Similarity 0.6667 NPC168250
Remote Similarity 0.6667 NPC222524
Remote Similarity 0.6667 NPC234933
Remote Similarity 0.6652 NPC134702
Remote Similarity 0.6652 NPC77777
Remote Similarity 0.6651 NPC477258
Remote Similarity 0.6651 NPC45389
Remote Similarity 0.6639 NPC120239
Remote Similarity 0.6638 NPC329830
Remote Similarity 0.6626 NPC188400
Remote Similarity 0.6623 NPC108826
Remote Similarity 0.6622 NPC90185
Remote Similarity 0.6621 NPC161804
Remote Similarity 0.662 NPC22476
Remote Similarity 0.662 NPC138083
Remote Similarity 0.661 NPC66777
Remote Similarity 0.6606 NPC230313
Remote Similarity 0.6605 NPC169387
Remote Similarity 0.6605 NPC477259
Remote Similarity 0.6605 NPC477186
Remote Similarity 0.6603 NPC303581
Remote Similarity 0.6603 NPC67978
Remote Similarity 0.6594 NPC146976
Remote Similarity 0.6594 NPC148391
Remote Similarity 0.6589 NPC276120
Remote Similarity 0.6588 NPC39822
Remote Similarity 0.6588 NPC35680
Remote Similarity 0.6588 NPC32064
Remote Similarity 0.6585 NPC270515
Remote Similarity 0.6584 NPC113455
Remote Similarity 0.6578 NPC478075
Remote Similarity 0.6574 NPC283207
Remote Similarity 0.6568 NPC13249
Remote Similarity 0.6568 NPC470480
Remote Similarity 0.6567 NPC46259
Remote Similarity 0.6562 NPC87714
Remote Similarity 0.656 NPC94499
Remote Similarity 0.6553 NPC115588
Remote Similarity 0.6552 NPC288110
Remote Similarity 0.655 NPC114468
Remote Similarity 0.655 NPC236668
Remote Similarity 0.6542 NPC102760
Remote Similarity 0.654 NPC471762
Remote Similarity 0.654 NPC194740
Remote Similarity 0.6537 NPC135006
Remote Similarity 0.6537 NPC26353
Remote Similarity 0.6522 NPC2905
Remote Similarity 0.6516 NPC193906
Remote Similarity 0.6516 NPC112937
Remote Similarity 0.6516 NPC23080
Remote Similarity 0.6513 NPC470821
Remote Similarity 0.6512 NPC87391
Remote Similarity 0.651 NPC100734
Remote Similarity 0.651 NPC88923
Remote Similarity 0.651 NPC315634
Remote Similarity 0.6505 NPC254700
Remote Similarity 0.6498 NPC174122
Remote Similarity 0.6498 NPC208890
Remote Similarity 0.6498 NPC64140
Remote Similarity 0.6498 NPC157931
Remote Similarity 0.6498 NPC473458
Remote Similarity 0.6496 NPC7560
Remote Similarity 0.6494 NPC38964
Remote Similarity 0.6493 NPC329992
Remote Similarity 0.6478 NPC30749
Remote Similarity 0.6476 NPC317709
Remote Similarity 0.6476 NPC329329
Remote Similarity 0.6473 NPC15987
Remote Similarity 0.6468 NPC28510
Remote Similarity 0.6468 NPC92803
Remote Similarity 0.6462 NPC287152
Remote Similarity 0.6461 NPC151171
Remote Similarity 0.6459 NPC471648
Remote Similarity 0.6452 NPC234069
Remote Similarity 0.6449 NPC27887
Remote Similarity 0.6441 NPC127085
Remote Similarity 0.6438 NPC82056
Remote Similarity 0.6438 NPC206109
Remote Similarity 0.6438 NPC114039
Remote Similarity 0.6438 NPC63152
Remote Similarity 0.6435 NPC305542
Remote Similarity 0.6435 NPC262725
Remote Similarity 0.6432 NPC98416
Remote Similarity 0.6432 NPC222561
Remote Similarity 0.6432 NPC212123
Remote Similarity 0.6429 NPC478078
Remote Similarity 0.6426 NPC203373
Remote Similarity 0.6425 NPC33256
Remote Similarity 0.6422 NPC29531

Drug Structure

External Identifiers

TTD   DIB007452
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  556.23
ALogP  -1.157
MLogP  3.77
XLogP  2.098
HDA  6
HBD  0
Rotatable Bonds  10
TPSA  102.26
RO5 Violation  0