Drug Information

Drug ID:  NPD7490
Drug Name:  SQ-33961
Molecular Formula:  C30H40N2O5
Canonical SMILES:  OC(=O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@H]([C@H]1c1occ(n1)C(=NCCCCC1CCCCC1)O)O2
Standard InCHI:  InChI=1S/C30H40N2O5/c33-27(34)16-13-21-11-4-5-12-22(21)18-23-25-14-15-26(37-25)28(23)30-32-24(19-36-30)29(35)31-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,23,25-26,28H,1-3,6-10,13-18H2,(H,31,35)(H,33,34)/t23-,25-,26+,28-/m0/s1
Standard InCHIKey:  MWTFNTGEEFCRGV-ZEIIVYBKSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7490

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 0.7644 NPC49195
Intermediate Similarity 0.7175 NPC477587
Intermediate Similarity 0.7175 NPC477589
Intermediate Similarity 0.7111 NPC477585
Intermediate Similarity 0.7111 NPC477590
Intermediate Similarity 0.7111 NPC477586
Intermediate Similarity 0.7111 NPC477588
Intermediate Similarity 0.7068 NPC30527
Remote Similarity 0.6984 NPC211555
Remote Similarity 0.6963 NPC12660
Remote Similarity 0.6931 NPC186452
Remote Similarity 0.6927 NPC54983
Remote Similarity 0.6727 NPC313804
Remote Similarity 0.6727 NPC315804
Remote Similarity 0.6682 NPC314633
Remote Similarity 0.6682 NPC309919
Remote Similarity 0.6635 NPC476829
Remote Similarity 0.655 NPC475455
Remote Similarity 0.6538 NPC165538
Remote Similarity 0.6522 NPC122427
Remote Similarity 0.652 NPC325683
Remote Similarity 0.65 NPC477462
Remote Similarity 0.6498 NPC161801
Remote Similarity 0.6476 NPC37924
Remote Similarity 0.6457 NPC196449
Remote Similarity 0.6457 NPC314222
Remote Similarity 0.6455 NPC251036
Remote Similarity 0.6442 NPC329961
Remote Similarity 0.6441 NPC316224
Remote Similarity 0.6432 NPC476830
Remote Similarity 0.6432 NPC295653
Remote Similarity 0.6432 NPC107458
Remote Similarity 0.6432 NPC477219
Remote Similarity 0.6407 NPC477218
Remote Similarity 0.6407 NPC322800
Remote Similarity 0.6407 NPC168135
Remote Similarity 0.6406 NPC277350
Remote Similarity 0.6393 NPC14877
Remote Similarity 0.6393 NPC145178
Remote Similarity 0.6393 NPC475350
Remote Similarity 0.639 NPC314523
Remote Similarity 0.639 NPC58001
Remote Similarity 0.6388 NPC205372
Remote Similarity 0.6388 NPC476831
Remote Similarity 0.6388 NPC476826
Remote Similarity 0.6388 NPC476827
Remote Similarity 0.6376 NPC186351
Remote Similarity 0.6364 NPC299035
Remote Similarity 0.6364 NPC177432
Remote Similarity 0.6326 NPC208297
Remote Similarity 0.6326 NPC224395
Remote Similarity 0.6316 NPC209981
Remote Similarity 0.6311 NPC167763
Remote Similarity 0.6311 NPC470903
Remote Similarity 0.6311 NPC131885
Remote Similarity 0.6311 NPC470112
Remote Similarity 0.631 NPC161069
Remote Similarity 0.6308 NPC102008
Remote Similarity 0.6304 NPC476828
Remote Similarity 0.6301 NPC316403
Remote Similarity 0.628 NPC320394
Remote Similarity 0.6278 NPC229348
Remote Similarity 0.6256 NPC158277
Remote Similarity 0.625 NPC214428
Remote Similarity 0.625 NPC72715
Remote Similarity 0.6244 NPC478158
Remote Similarity 0.6244 NPC475421
Remote Similarity 0.624 NPC470042
Remote Similarity 0.624 NPC471979
Remote Similarity 0.6234 NPC476832
Remote Similarity 0.6233 NPC475778
Remote Similarity 0.6233 NPC38237
Remote Similarity 0.6227 NPC258022
Remote Similarity 0.6216 NPC269367
Remote Similarity 0.6216 NPC234999
Remote Similarity 0.62 NPC254700
Remote Similarity 0.6197 NPC103452
Remote Similarity 0.6197 NPC46313
Remote Similarity 0.6197 NPC199461
Remote Similarity 0.6185 NPC230683
Remote Similarity 0.6185 NPC471978
Remote Similarity 0.6178 NPC16066
Remote Similarity 0.6178 NPC314817
Remote Similarity 0.6178 NPC66191
Remote Similarity 0.6178 NPC138775
Remote Similarity 0.6178 NPC316297
Remote Similarity 0.6176 NPC26108
Remote Similarity 0.617 NPC220852
Remote Similarity 0.6169 NPC473833
Remote Similarity 0.6167 NPC314270
Remote Similarity 0.6164 NPC317572
Remote Similarity 0.6164 NPC140296
Remote Similarity 0.6161 NPC474428
Remote Similarity 0.6158 NPC316008
Remote Similarity 0.6158 NPC313867
Remote Similarity 0.6158 NPC209509
Remote Similarity 0.6157 NPC472284
Remote Similarity 0.6154 NPC14288
Remote Similarity 0.615 NPC472923
Remote Similarity 0.6147 NPC97746
Remote Similarity 0.6134 NPC474183
Remote Similarity 0.6129 NPC472436
Remote Similarity 0.6126 NPC470280
Remote Similarity 0.6126 NPC314358
Remote Similarity 0.6126 NPC262077
Remote Similarity 0.6121 NPC24370
Remote Similarity 0.6121 NPC319232
Remote Similarity 0.6119 NPC476874
Remote Similarity 0.6116 NPC58209
Remote Similarity 0.6111 NPC95240
Remote Similarity 0.6111 NPC322135
Remote Similarity 0.6109 NPC472287
Remote Similarity 0.6109 NPC472286
Remote Similarity 0.6107 NPC10904
Remote Similarity 0.6106 NPC478157
Remote Similarity 0.6105 NPC314388
Remote Similarity 0.6105 NPC476978
Remote Similarity 0.6105 NPC315283
Remote Similarity 0.6103 NPC122590
Remote Similarity 0.6102 NPC101312
Remote Similarity 0.6099 NPC469743
Remote Similarity 0.6098 NPC279871
Remote Similarity 0.6098 NPC95412
Remote Similarity 0.6096 NPC281049
Remote Similarity 0.6095 NPC315542
Remote Similarity 0.6095 NPC299806
Remote Similarity 0.6094 NPC244536
Remote Similarity 0.6094 NPC118559
Remote Similarity 0.6094 NPC34580
Remote Similarity 0.6094 NPC304307
Remote Similarity 0.6094 NPC124920
Remote Similarity 0.6093 NPC306300
Remote Similarity 0.6093 NPC58112
Remote Similarity 0.6093 NPC88938
Remote Similarity 0.6092 NPC184680
Remote Similarity 0.6092 NPC285343
Remote Similarity 0.6089 NPC472098
Remote Similarity 0.6085 NPC263493
Remote Similarity 0.6085 NPC269398
Remote Similarity 0.608 NPC282346
Remote Similarity 0.6074 NPC180668
Remote Similarity 0.6074 NPC471013
Remote Similarity 0.6074 NPC148896
Remote Similarity 0.6073 NPC326930
Remote Similarity 0.6073 NPC54537
Remote Similarity 0.6073 NPC475301
Remote Similarity 0.6068 NPC100547
Remote Similarity 0.6067 NPC470785
Remote Similarity 0.6067 NPC470784
Remote Similarity 0.6067 NPC80150
Remote Similarity 0.6062 NPC240848
Remote Similarity 0.6062 NPC54744
Remote Similarity 0.6059 NPC102593
Remote Similarity 0.6059 NPC321592
Remote Similarity 0.6059 NPC196718
Remote Similarity 0.6059 NPC89987
Remote Similarity 0.6059 NPC54803
Remote Similarity 0.6051 NPC162104
Remote Similarity 0.6049 NPC137627
Remote Similarity 0.6048 NPC13603
Remote Similarity 0.6048 NPC294951
Remote Similarity 0.6047 NPC192306
Remote Similarity 0.6043 NPC223409
Remote Similarity 0.604 NPC185197
Remote Similarity 0.6034 NPC323198
Remote Similarity 0.6034 NPC323752
Remote Similarity 0.6034 NPC284888
Remote Similarity 0.6033 NPC160100
Remote Similarity 0.6033 NPC75179
Remote Similarity 0.6027 NPC249150
Remote Similarity 0.6027 NPC79129
Remote Similarity 0.6027 NPC293347
Remote Similarity 0.6027 NPC81654
Remote Similarity 0.6027 NPC49196
Remote Similarity 0.6027 NPC195461
Remote Similarity 0.6027 NPC313985
Remote Similarity 0.6026 NPC261251
Remote Similarity 0.602 NPC471052
Remote Similarity 0.602 NPC471051
Remote Similarity 0.602 NPC471053
Remote Similarity 0.6019 NPC106235
Remote Similarity 0.6019 NPC239660
Remote Similarity 0.6019 NPC471165
Remote Similarity 0.6016 NPC133609
Remote Similarity 0.601 NPC269750
Remote Similarity 0.601 NPC194671
Remote Similarity 0.601 NPC145113
Remote Similarity 0.6009 NPC74969
Remote Similarity 0.6009 NPC235885
Remote Similarity 0.6009 NPC50503
Remote Similarity 0.6008 NPC85879
Remote Similarity 0.6008 NPC53255
Remote Similarity 0.6008 NPC472435
Remote Similarity 0.6 NPC274640
Remote Similarity 0.6 NPC7817
Remote Similarity 0.6 NPC475168
Remote Similarity 0.6 NPC48323
Remote Similarity 0.6 NPC83241
Remote Similarity 0.6 NPC82472
Remote Similarity 0.6 NPC289029

Drug Structure

External Identifiers

TTD   DIB005933
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  508.29
ALogP  -2.6921
MLogP  3.99
XLogP  8.522
HDA  6
HBD  2
Rotatable Bonds  14
TPSA  105.15
RO5 Violation  2