Drug Information

Drug ID:  NPD8058
Drug Name:  
Molecular Formula:  C37H42N4O13
Canonical SMILES:  OCC(=NN=C(CCCCCN1C(=O)C=CC1=O)O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:  InChI=1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/t17-,20-,22-,27-,32+,37-/m0/s1
Standard InCHIKey:  OBMJQRLIQQTJLR-FRTGXRTISA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8058

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 0.8706 NPC316412
High Similarity 0.8706 NPC315351
High Similarity 0.8621 NPC314738
High Similarity 0.8621 NPC109403
High Similarity 0.8621 NPC261012
High Similarity 0.8529 NPC313274
Intermediate Similarity 0.839 NPC42286
Intermediate Similarity 0.831 NPC315253
Intermediate Similarity 0.8219 NPC252156
Intermediate Similarity 0.816 NPC315889
Intermediate Similarity 0.8104 NPC314941
Intermediate Similarity 0.7793 NPC316164
Intermediate Similarity 0.7731 NPC314946
Intermediate Similarity 0.7711 NPC478020
Intermediate Similarity 0.7711 NPC478022
Intermediate Similarity 0.7696 NPC314596
Intermediate Similarity 0.7681 NPC58538
Intermediate Similarity 0.767 NPC102053
Intermediate Similarity 0.7619 NPC87583
Intermediate Similarity 0.7608 NPC329790
Intermediate Similarity 0.7608 NPC313452
Intermediate Similarity 0.76 NPC170101
Intermediate Similarity 0.7596 NPC277710
Intermediate Similarity 0.7596 NPC114257
Intermediate Similarity 0.7596 NPC299149
Intermediate Similarity 0.7596 NPC153578
Intermediate Similarity 0.7585 NPC475246
Intermediate Similarity 0.7585 NPC289876
Intermediate Similarity 0.7585 NPC475233
Intermediate Similarity 0.7585 NPC46958
Intermediate Similarity 0.7573 NPC85368
Intermediate Similarity 0.7573 NPC203751
Intermediate Similarity 0.7571 NPC224557
Intermediate Similarity 0.7571 NPC292706
Intermediate Similarity 0.7561 NPC478021
Intermediate Similarity 0.756 NPC475161
Intermediate Similarity 0.756 NPC315221
Intermediate Similarity 0.756 NPC477860
Intermediate Similarity 0.7545 NPC478046
Intermediate Similarity 0.7545 NPC328856
Intermediate Similarity 0.7545 NPC180210
Intermediate Similarity 0.7545 NPC478047
Intermediate Similarity 0.7545 NPC321226
Intermediate Similarity 0.7545 NPC314914
Intermediate Similarity 0.7536 NPC3718
Intermediate Similarity 0.7524 NPC294501
Intermediate Similarity 0.7524 NPC30432
Intermediate Similarity 0.7524 NPC5029
Intermediate Similarity 0.7524 NPC271385
Intermediate Similarity 0.7524 NPC111536
Intermediate Similarity 0.7524 NPC76128
Intermediate Similarity 0.7512 NPC314672
Intermediate Similarity 0.7511 NPC284236
Intermediate Similarity 0.7511 NPC316368
Intermediate Similarity 0.75 NPC108487
Intermediate Similarity 0.75 NPC478048
Intermediate Similarity 0.7488 NPC98776
Intermediate Similarity 0.7476 NPC85316
Intermediate Similarity 0.7476 NPC197357
Intermediate Similarity 0.7452 NPC68381
Intermediate Similarity 0.7441 NPC478001
Intermediate Similarity 0.744 NPC315619
Intermediate Similarity 0.7438 NPC278329
Intermediate Similarity 0.7438 NPC212099
Intermediate Similarity 0.7438 NPC146837
Intermediate Similarity 0.7438 NPC101116
Intermediate Similarity 0.7434 NPC313582
Intermediate Similarity 0.7427 NPC246274
Intermediate Similarity 0.7427 NPC222455
Intermediate Similarity 0.7419 NPC133775
Intermediate Similarity 0.7419 NPC469689
Intermediate Similarity 0.7419 NPC471031
Intermediate Similarity 0.7418 NPC105591
Intermediate Similarity 0.7404 NPC472054
Intermediate Similarity 0.7404 NPC199357
Intermediate Similarity 0.7379 NPC63470
Intermediate Similarity 0.7371 NPC241847
Intermediate Similarity 0.7368 NPC19056
Intermediate Similarity 0.7368 NPC470583
Intermediate Similarity 0.7366 NPC178281
Intermediate Similarity 0.7361 NPC281629
Intermediate Similarity 0.7358 NPC473631
Intermediate Similarity 0.7358 NPC473717
Intermediate Similarity 0.7358 NPC475662
Intermediate Similarity 0.7358 NPC293227
Intermediate Similarity 0.7356 NPC183441
Intermediate Similarity 0.7352 NPC131405
Intermediate Similarity 0.7346 NPC72783
Intermediate Similarity 0.7346 NPC84494
Intermediate Similarity 0.7346 NPC212290
Intermediate Similarity 0.7346 NPC245059
Intermediate Similarity 0.734 NPC284495
Intermediate Similarity 0.7333 NPC314489
Intermediate Similarity 0.7333 NPC198893
Intermediate Similarity 0.7333 NPC232818
Intermediate Similarity 0.7321 NPC213052
Intermediate Similarity 0.7311 NPC470453
Intermediate Similarity 0.7311 NPC164047
Intermediate Similarity 0.7311 NPC470448
Intermediate Similarity 0.7311 NPC470452
Intermediate Similarity 0.7308 NPC298778
Intermediate Similarity 0.7308 NPC470580
Intermediate Similarity 0.7299 NPC266513
Intermediate Similarity 0.7299 NPC115447
Intermediate Similarity 0.7299 NPC470581
Intermediate Similarity 0.7299 NPC470582
Intermediate Similarity 0.7295 NPC103633
Intermediate Similarity 0.7294 NPC314687
Intermediate Similarity 0.7291 NPC53139
Intermediate Similarity 0.729 NPC221140
Intermediate Similarity 0.729 NPC475352
Intermediate Similarity 0.729 NPC229817
Intermediate Similarity 0.729 NPC473686
Intermediate Similarity 0.729 NPC475220
Intermediate Similarity 0.7286 NPC199533
Intermediate Similarity 0.7286 NPC223735
Intermediate Similarity 0.7286 NPC70862
Intermediate Similarity 0.7286 NPC307754
Intermediate Similarity 0.7286 NPC470454
Intermediate Similarity 0.7286 NPC186800
Intermediate Similarity 0.7286 NPC146803
Intermediate Similarity 0.7286 NPC470667
Intermediate Similarity 0.7281 NPC82056
Intermediate Similarity 0.7273 NPC270027
Intermediate Similarity 0.7268 NPC187934
Intermediate Similarity 0.7268 NPC97637
Intermediate Similarity 0.7268 NPC216752
Intermediate Similarity 0.7265 NPC257728
Intermediate Similarity 0.7264 NPC187441
Intermediate Similarity 0.7264 NPC283980
Intermediate Similarity 0.726 NPC175477
Intermediate Similarity 0.726 NPC259905
Intermediate Similarity 0.726 NPC473202
Intermediate Similarity 0.7251 NPC176246
Intermediate Similarity 0.7251 NPC92403
Intermediate Similarity 0.7251 NPC170018
Intermediate Similarity 0.7251 NPC66820
Intermediate Similarity 0.7251 NPC76112
Intermediate Similarity 0.7246 NPC178851
Intermediate Similarity 0.7241 NPC206641
Intermediate Similarity 0.7241 NPC208651
Intermediate Similarity 0.7238 NPC470438
Intermediate Similarity 0.7235 NPC264302
Intermediate Similarity 0.7232 NPC153365
Intermediate Similarity 0.723 NPC208069
Intermediate Similarity 0.7222 NPC315914
Intermediate Similarity 0.7222 NPC205721
Intermediate Similarity 0.722 NPC257266
Intermediate Similarity 0.7217 NPC83331
Intermediate Similarity 0.7217 NPC478000
Intermediate Similarity 0.7215 NPC123859
Intermediate Similarity 0.7212 NPC324522
Intermediate Similarity 0.7212 NPC234497
Intermediate Similarity 0.7212 NPC470341
Intermediate Similarity 0.7212 NPC105414
Intermediate Similarity 0.7212 NPC472058
Intermediate Similarity 0.7204 NPC474345
Intermediate Similarity 0.7204 NPC63105
Intermediate Similarity 0.7202 NPC470199
Intermediate Similarity 0.7202 NPC314459
Intermediate Similarity 0.7198 NPC475349
Intermediate Similarity 0.7198 NPC475292
Intermediate Similarity 0.7198 NPC475565
Intermediate Similarity 0.7198 NPC297404
Intermediate Similarity 0.7198 NPC478026
Intermediate Similarity 0.7198 NPC470735
Intermediate Similarity 0.7198 NPC11608
Intermediate Similarity 0.7198 NPC329647
Intermediate Similarity 0.7196 NPC476203
Intermediate Similarity 0.7196 NPC473883
Intermediate Similarity 0.7193 NPC38964
Intermediate Similarity 0.7192 NPC313299
Intermediate Similarity 0.719 NPC477836
Intermediate Similarity 0.7189 NPC289223
Intermediate Similarity 0.7184 NPC478229
Intermediate Similarity 0.7182 NPC242728
Intermediate Similarity 0.7182 NPC472375
Intermediate Similarity 0.7179 NPC314987
Intermediate Similarity 0.7169 NPC50548
Intermediate Similarity 0.7163 NPC70441
Intermediate Similarity 0.7157 NPC177742
Intermediate Similarity 0.7156 NPC46990
Intermediate Similarity 0.7156 NPC168789
Intermediate Similarity 0.7156 NPC65118
Intermediate Similarity 0.7156 NPC48474
Intermediate Similarity 0.7156 NPC321046
Intermediate Similarity 0.715 NPC18306
Intermediate Similarity 0.715 NPC17432
Intermediate Similarity 0.7143 NPC76047
Intermediate Similarity 0.7143 NPC241874
Intermediate Similarity 0.7143 NPC473618
Intermediate Similarity 0.7143 NPC3449
Intermediate Similarity 0.7136 NPC316274
Intermediate Similarity 0.7136 NPC313453
Intermediate Similarity 0.7136 NPC470197
Intermediate Similarity 0.7136 NPC470198
Intermediate Similarity 0.7136 NPC470200
Intermediate Similarity 0.7136 NPC470194
Intermediate Similarity 0.7136 NPC472261
Intermediate Similarity 0.7136 NPC470196

Drug Structure

External Identifiers

TTD   DNCL002523
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   71300693
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  750.27
ALogP  -5.6637
MLogP  3.66
XLogP  -0.299
HDA  14
HBD  7
Rotatable Bonds  21
TPSA  271.33
RO5 Violation  3