Drug Information

Drug ID:  NPD7471
Drug Name:  TAK-427
Molecular Formula:  C30H36N6O3
Canonical SMILES:  OC(=O)C(c1cn2c(n1)ccc(=NCCCN1CCN(CC1)OC(c1ccccc1)c1ccccc1)[nH]2)(C)C
Standard InCHI:  InChI=1S/C30H36N6O3/c1-30(2,29(37)38)25-22-36-27(32-25)15-14-26(33-36)31-16-9-17-34-18-20-35(21-19-34)39-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,28H,9,16-21H2,1-2H3,(H,31,33)(H,37,38)
Standard InCHIKey:  VMKXGVJRXGSSTJ-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7471

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 0.713 NPC54537
Remote Similarity 0.6894 NPC328924
Remote Similarity 0.6867 NPC323244
Remote Similarity 0.6769 NPC238945
Remote Similarity 0.6725 NPC62995
Remote Similarity 0.6711 NPC282247
Remote Similarity 0.6696 NPC242923
Remote Similarity 0.6651 NPC317054
Remote Similarity 0.6598 NPC171393
Remote Similarity 0.6598 NPC295452
Remote Similarity 0.6594 NPC471603
Remote Similarity 0.658 NPC147983
Remote Similarity 0.658 NPC177996
Remote Similarity 0.655 NPC282531
Remote Similarity 0.655 NPC54981
Remote Similarity 0.6532 NPC474916
Remote Similarity 0.6447 NPC243850
Remote Similarity 0.6435 NPC113369
Remote Similarity 0.6432 NPC160666
Remote Similarity 0.6426 NPC308906
Remote Similarity 0.6419 NPC71238
Remote Similarity 0.6396 NPC280638
Remote Similarity 0.6392 NPC150447
Remote Similarity 0.639 NPC116622
Remote Similarity 0.6387 NPC130570
Remote Similarity 0.6381 NPC477633
Remote Similarity 0.6356 NPC250178
Remote Similarity 0.6349 NPC156003
Remote Similarity 0.6328 NPC74619
Remote Similarity 0.6324 NPC469975
Remote Similarity 0.6307 NPC107160
Remote Similarity 0.6307 NPC187145
Remote Similarity 0.6289 NPC63109
Remote Similarity 0.628 NPC124276
Remote Similarity 0.6262 NPC120070
Remote Similarity 0.6262 NPC469938
Remote Similarity 0.6261 NPC475288
Remote Similarity 0.6255 NPC69843
Remote Similarity 0.6255 NPC470730
Remote Similarity 0.6255 NPC477175
Remote Similarity 0.625 NPC64216
Remote Similarity 0.6244 NPC472289
Remote Similarity 0.6239 NPC48938
Remote Similarity 0.6239 NPC153980
Remote Similarity 0.6239 NPC212213
Remote Similarity 0.6239 NPC265576
Remote Similarity 0.6239 NPC6865
Remote Similarity 0.6235 NPC314882
Remote Similarity 0.6234 NPC473317
Remote Similarity 0.623 NPC475969
Remote Similarity 0.623 NPC475859
Remote Similarity 0.6229 NPC471192
Remote Similarity 0.6227 NPC62749
Remote Similarity 0.622 NPC158055
Remote Similarity 0.6204 NPC165743
Remote Similarity 0.6204 NPC89987
Remote Similarity 0.6202 NPC478006
Remote Similarity 0.6201 NPC193761
Remote Similarity 0.62 NPC39092
Remote Similarity 0.6199 NPC527
Remote Similarity 0.6199 NPC133782
Remote Similarity 0.6199 NPC144474
Remote Similarity 0.6197 NPC72956
Remote Similarity 0.6193 NPC477891
Remote Similarity 0.6189 NPC477176
Remote Similarity 0.6189 NPC470729
Remote Similarity 0.6183 NPC315467
Remote Similarity 0.6176 NPC473310
Remote Similarity 0.6173 NPC186351
Remote Similarity 0.6173 NPC476491
Remote Similarity 0.6167 NPC239954
Remote Similarity 0.6163 NPC477177
Remote Similarity 0.6163 NPC474877
Remote Similarity 0.616 NPC478010
Remote Similarity 0.616 NPC478009
Remote Similarity 0.6157 NPC125597
Remote Similarity 0.6154 NPC90415
Remote Similarity 0.6154 NPC123839
Remote Similarity 0.6154 NPC5145
Remote Similarity 0.6147 NPC475070
Remote Similarity 0.6147 NPC470500
Remote Similarity 0.6144 NPC234078
Remote Similarity 0.6144 NPC221100
Remote Similarity 0.6142 NPC477634
Remote Similarity 0.614 NPC477976
Remote Similarity 0.6137 NPC266249
Remote Similarity 0.6137 NPC116555
Remote Similarity 0.6134 NPC12100
Remote Similarity 0.6134 NPC267811
Remote Similarity 0.6133 NPC198673
Remote Similarity 0.6132 NPC319232
Remote Similarity 0.6132 NPC24370
Remote Similarity 0.613 NPC57398
Remote Similarity 0.6129 NPC477549
Remote Similarity 0.6121 NPC238457
Remote Similarity 0.6116 NPC229893
Remote Similarity 0.6114 NPC225018
Remote Similarity 0.6113 NPC63279
Remote Similarity 0.6109 NPC101676
Remote Similarity 0.6109 NPC476341
Remote Similarity 0.6109 NPC282103
Remote Similarity 0.6104 NPC103388
Remote Similarity 0.6104 NPC28945
Remote Similarity 0.6102 NPC471193
Remote Similarity 0.6102 NPC471194
Remote Similarity 0.61 NPC60621
Remote Similarity 0.61 NPC17305
Remote Similarity 0.61 NPC474896
Remote Similarity 0.6096 NPC168911
Remote Similarity 0.6091 NPC243058
Remote Similarity 0.6089 NPC170751
Remote Similarity 0.6089 NPC297642
Remote Similarity 0.6089 NPC324149
Remote Similarity 0.6083 NPC313804
Remote Similarity 0.6083 NPC315804
Remote Similarity 0.6078 NPC470505
Remote Similarity 0.6076 NPC54744
Remote Similarity 0.6074 NPC31097
Remote Similarity 0.6073 NPC24864
Remote Similarity 0.607 NPC81535
Remote Similarity 0.6065 NPC208060
Remote Similarity 0.6063 NPC203635
Remote Similarity 0.6063 NPC285923
Remote Similarity 0.6063 NPC284678
Remote Similarity 0.6063 NPC207851
Remote Similarity 0.6063 NPC477420
Remote Similarity 0.6063 NPC477418
Remote Similarity 0.6061 NPC476874
Remote Similarity 0.6058 NPC272174
Remote Similarity 0.6057 NPC115595
Remote Similarity 0.6054 NPC278434
Remote Similarity 0.605 NPC478157
Remote Similarity 0.605 NPC250835
Remote Similarity 0.6045 NPC478012
Remote Similarity 0.6045 NPC144114
Remote Similarity 0.6045 NPC478011
Remote Similarity 0.6044 NPC117244
Remote Similarity 0.6044 NPC473763
Remote Similarity 0.6043 NPC470497
Remote Similarity 0.6042 NPC281049
Remote Similarity 0.6041 NPC475600
Remote Similarity 0.6041 NPC475631
Remote Similarity 0.6041 NPC476110
Remote Similarity 0.6041 NPC87152
Remote Similarity 0.6034 NPC200836
Remote Similarity 0.6032 NPC475303
Remote Similarity 0.6032 NPC475596
Remote Similarity 0.6032 NPC21461
Remote Similarity 0.6027 NPC213468
Remote Similarity 0.6026 NPC166492
Remote Similarity 0.6026 NPC473362
Remote Similarity 0.6026 NPC102008
Remote Similarity 0.6024 NPC327769
Remote Similarity 0.6023 NPC314056
Remote Similarity 0.6022 NPC314176
Remote Similarity 0.6017 NPC471944
Remote Similarity 0.6016 NPC470486
Remote Similarity 0.6016 NPC471977
Remote Similarity 0.6016 NPC41679
Remote Similarity 0.6016 NPC471190
Remote Similarity 0.6016 NPC475644
Remote Similarity 0.6009 NPC150048
Remote Similarity 0.6009 NPC311276
Remote Similarity 0.6009 NPC473376
Remote Similarity 0.6009 NPC476446
Remote Similarity 0.6009 NPC94752
Remote Similarity 0.6009 NPC469813
Remote Similarity 0.6009 NPC78375
Remote Similarity 0.6009 NPC233431
Remote Similarity 0.6009 NPC300139
Remote Similarity 0.6009 NPC203754
Remote Similarity 0.6008 NPC471536
Remote Similarity 0.6008 NPC30456
Remote Similarity 0.6 NPC473585
Remote Similarity 0.6 NPC73994
Remote Similarity 0.6 NPC27041
Remote Similarity 0.6 NPC314333
Remote Similarity 0.6 NPC293917
Remote Similarity 0.5992 NPC320968
Remote Similarity 0.5992 NPC471614
Remote Similarity 0.5991 NPC473761
Remote Similarity 0.5991 NPC211813
Remote Similarity 0.5991 NPC46895
Remote Similarity 0.5991 NPC470003
Remote Similarity 0.5985 NPC77101
Remote Similarity 0.5984 NPC477795
Remote Similarity 0.5984 NPC76565
Remote Similarity 0.5984 NPC477806
Remote Similarity 0.5984 NPC477805
Remote Similarity 0.5984 NPC141053
Remote Similarity 0.5984 NPC477796
Remote Similarity 0.5984 NPC323752
Remote Similarity 0.5983 NPC78767
Remote Similarity 0.5983 NPC473814
Remote Similarity 0.5975 NPC478158
Remote Similarity 0.5973 NPC138370
Remote Similarity 0.5972 NPC164664
Remote Similarity 0.5967 NPC471506
Remote Similarity 0.5966 NPC118940
Remote Similarity 0.5966 NPC98715

Drug Structure

External Identifiers

TTD   DIB010911
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  528.28
ALogP  -0.0486
MLogP  3.77
XLogP  5.507
HDA  7
HBD  2
Rotatable Bonds  13
TPSA  95.22
RO5 Violation  1