Drug Information

Drug ID:  NPD5533
Drug Name:  DMP-811
Molecular Formula:  C23H24N6O2
Canonical SMILES:  CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)O)CC
Standard InCHI:  InChI=1S/C23H24N6O2/c1-3-7-20-24-19(4-2)21(23(30)31)29(20)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-25-27-28-26-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,30,31)(H,25,26,27,28)
Standard InCHIKey:  OFYWYKMCRWMPPQ-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5533

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 0.7067 NPC62995
Remote Similarity 0.6923 NPC116622
Remote Similarity 0.6895 NPC74619
Remote Similarity 0.6886 NPC267811
Remote Similarity 0.6881 NPC474916
Remote Similarity 0.683 NPC116555
Remote Similarity 0.6787 NPC63109
Remote Similarity 0.6757 NPC57398
Remote Similarity 0.6709 NPC229893
Remote Similarity 0.6699 NPC317054
Remote Similarity 0.6682 NPC476341
Remote Similarity 0.6639 NPC171393
Remote Similarity 0.6639 NPC295452
Remote Similarity 0.6637 NPC243850
Remote Similarity 0.6622 NPC472259
Remote Similarity 0.6609 NPC282247
Remote Similarity 0.6562 NPC471944
Remote Similarity 0.6538 NPC48317
Remote Similarity 0.6535 NPC266249
Remote Similarity 0.6535 NPC71238
Remote Similarity 0.6532 NPC141454
Remote Similarity 0.6515 NPC935
Remote Similarity 0.6515 NPC267078
Remote Similarity 0.65 NPC69843
Remote Similarity 0.6488 NPC474357
Remote Similarity 0.6481 NPC147983
Remote Similarity 0.6481 NPC177996
Remote Similarity 0.6481 NPC285923
Remote Similarity 0.6478 NPC123839
Remote Similarity 0.6473 NPC470323
Remote Similarity 0.6462 NPC469938
Remote Similarity 0.645 NPC77101
Remote Similarity 0.645 NPC82370
Remote Similarity 0.645 NPC54981
Remote Similarity 0.6432 NPC165599
Remote Similarity 0.6422 NPC471603
Remote Similarity 0.6371 NPC272174
Remote Similarity 0.6368 NPC280638
Remote Similarity 0.6359 NPC243058
Remote Similarity 0.6348 NPC471155
Remote Similarity 0.6348 NPC470786
Remote Similarity 0.6345 NPC474896
Remote Similarity 0.6344 NPC54537
Remote Similarity 0.634 NPC322064
Remote Similarity 0.6329 NPC250178
Remote Similarity 0.632 NPC270241
Remote Similarity 0.6318 NPC31097
Remote Similarity 0.6311 NPC328924
Remote Similarity 0.6309 NPC242923
Remote Similarity 0.6304 NPC225400
Remote Similarity 0.6298 NPC477979
Remote Similarity 0.6293 NPC469975
Remote Similarity 0.6288 NPC295548
Remote Similarity 0.6288 NPC317701
Remote Similarity 0.6282 NPC471194
Remote Similarity 0.6282 NPC471193
Remote Similarity 0.6282 NPC153980
Remote Similarity 0.6282 NPC6865
Remote Similarity 0.6281 NPC323244
Remote Similarity 0.6277 NPC244741
Remote Similarity 0.6277 NPC472538
Remote Similarity 0.6273 NPC90415
Remote Similarity 0.6261 NPC324091
Remote Similarity 0.6261 NPC473376
Remote Similarity 0.6261 NPC132539
Remote Similarity 0.626 NPC94428
Remote Similarity 0.626 NPC263937
Remote Similarity 0.6256 NPC203635
Remote Similarity 0.6255 NPC156003
Remote Similarity 0.625 NPC326422
Remote Similarity 0.6245 NPC27041
Remote Similarity 0.6245 NPC312645
Remote Similarity 0.6239 NPC72956
Remote Similarity 0.6234 NPC471191
Remote Similarity 0.623 NPC477420
Remote Similarity 0.623 NPC477418
Remote Similarity 0.6224 NPC130570
Remote Similarity 0.6216 NPC321708
Remote Similarity 0.6214 NPC187145
Remote Similarity 0.6203 NPC36405
Remote Similarity 0.6203 NPC471192
Remote Similarity 0.6195 NPC472539
Remote Similarity 0.6195 NPC79356
Remote Similarity 0.6195 NPC472116
Remote Similarity 0.6195 NPC470787
Remote Similarity 0.6195 NPC472540
Remote Similarity 0.6195 NPC102592
Remote Similarity 0.6194 NPC158055
Remote Similarity 0.6194 NPC182222
Remote Similarity 0.6193 NPC16659
Remote Similarity 0.6189 NPC33949
Remote Similarity 0.6186 NPC89508
Remote Similarity 0.6176 NPC472285
Remote Similarity 0.6175 NPC219848
Remote Similarity 0.6167 NPC472542
Remote Similarity 0.6167 NPC472541
Remote Similarity 0.6164 NPC191415
Remote Similarity 0.615 NPC41717
Remote Similarity 0.6148 NPC107160
Remote Similarity 0.6147 NPC265710
Remote Similarity 0.6147 NPC256268
Remote Similarity 0.6144 NPC118940
Remote Similarity 0.6144 NPC110182
Remote Similarity 0.614 NPC212213
Remote Similarity 0.6138 NPC160666
Remote Similarity 0.6126 NPC141612
Remote Similarity 0.6126 NPC135601
Remote Similarity 0.6126 NPC17273
Remote Similarity 0.6126 NPC94752
Remote Similarity 0.6119 NPC91179
Remote Similarity 0.6118 NPC31700
Remote Similarity 0.6117 NPC477633
Remote Similarity 0.6115 NPC150447
Remote Similarity 0.6114 NPC322644
Remote Similarity 0.6114 NPC81535
Remote Similarity 0.6113 NPC207686
Remote Similarity 0.6109 NPC21429
Remote Similarity 0.6109 NPC207851
Remote Similarity 0.6109 NPC238945
Remote Similarity 0.61 NPC14686
Remote Similarity 0.6099 NPC254762
Remote Similarity 0.6099 NPC278434
Remote Similarity 0.6091 NPC477891
Remote Similarity 0.6085 NPC61038
Remote Similarity 0.6081 NPC133003
Remote Similarity 0.608 NPC28945
Remote Similarity 0.6078 NPC107836
Remote Similarity 0.6071 NPC472289
Remote Similarity 0.607 NPC102008
Remote Similarity 0.6068 NPC114209
Remote Similarity 0.6066 NPC313884
Remote Similarity 0.6066 NPC98371
Remote Similarity 0.6063 NPC159125
Remote Similarity 0.6063 NPC102755
Remote Similarity 0.6058 NPC269270
Remote Similarity 0.6055 NPC151635
Remote Similarity 0.605 NPC54744
Remote Similarity 0.6049 NPC220851
Remote Similarity 0.6047 NPC39092
Remote Similarity 0.6045 NPC24864
Remote Similarity 0.6045 NPC40530
Remote Similarity 0.6045 NPC314281
Remote Similarity 0.6043 NPC106118
Remote Similarity 0.6043 NPC293917
Remote Similarity 0.6042 NPC246658
Remote Similarity 0.6042 NPC244425
Remote Similarity 0.6042 NPC15384
Remote Similarity 0.6042 NPC471197
Remote Similarity 0.6037 NPC208060
Remote Similarity 0.6031 NPC51854
Remote Similarity 0.6027 NPC284775
Remote Similarity 0.6027 NPC473380
Remote Similarity 0.6027 NPC240088
Remote Similarity 0.6024 NPC220852
Remote Similarity 0.6018 NPC476460
Remote Similarity 0.6017 NPC471198
Remote Similarity 0.6017 NPC248601
Remote Similarity 0.6016 NPC15801
Remote Similarity 0.6016 NPC285343
Remote Similarity 0.6016 NPC476491
Remote Similarity 0.6009 NPC195314
Remote Similarity 0.6009 NPC241025
Remote Similarity 0.6008 NPC75634
Remote Similarity 0.6008 NPC315062
Remote Similarity 0.6008 NPC21461
Remote Similarity 0.6008 NPC470702
Remote Similarity 0.6008 NPC473218
Remote Similarity 0.6008 NPC260434
Remote Similarity 0.6 NPC239954
Remote Similarity 0.6 NPC49217
Remote Similarity 0.6 NPC245756
Remote Similarity 0.6 NPC219336
Remote Similarity 0.6 NPC476297
Remote Similarity 0.6 NPC476219
Remote Similarity 0.5992 NPC9729
Remote Similarity 0.5992 NPC315822
Remote Similarity 0.5992 NPC308906
Remote Similarity 0.5991 NPC469308
Remote Similarity 0.5991 NPC273532
Remote Similarity 0.5991 NPC476686
Remote Similarity 0.5991 NPC470205
Remote Similarity 0.5991 NPC105758
Remote Similarity 0.5991 NPC48938
Remote Similarity 0.5991 NPC158129
Remote Similarity 0.5991 NPC476688
Remote Similarity 0.5991 NPC143533
Remote Similarity 0.5984 NPC89987
Remote Similarity 0.5983 NPC470703
Remote Similarity 0.5983 NPC314648
Remote Similarity 0.5983 NPC207866
Remote Similarity 0.5981 NPC8104
Remote Similarity 0.5976 NPC2497
Remote Similarity 0.5973 NPC88110
Remote Similarity 0.5972 NPC278874
Remote Similarity 0.5969 NPC472067
Remote Similarity 0.5969 NPC472031
Remote Similarity 0.5969 NPC472066
Remote Similarity 0.5968 NPC472207
Remote Similarity 0.5967 NPC323969
Remote Similarity 0.5965 NPC198673

Drug Structure

External Identifiers

TTD   DIB002284
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  416.20
ALogP  -1.3968
MLogP  3.11
XLogP  7.316
HDA  8
HBD  2
Rotatable Bonds  11
TPSA  109.58
RO5 Violation  1