Drug Information

Drug ID:  NPD4739
Drug Name:  
Molecular Formula:  C21H30N2O8S
Canonical SMILES:  CSCC[C@@H](C(=NCCc1ccc(c(c1)OC(=O)OCC)OC(=O)OCC)O)N=C(O)C
Standard InCHI:  InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1
Standard InCHIKey:  ZLVMAMIPILWYHQ-INIZCTEOSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4739

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 0.8169 NPC191302
Intermediate Similarity 0.8042 NPC153990
Intermediate Similarity 0.8 NPC114102
Intermediate Similarity 0.7972 NPC301713
Intermediate Similarity 0.7945 NPC130595
Intermediate Similarity 0.7945 NPC214869
Intermediate Similarity 0.7945 NPC93882
Intermediate Similarity 0.7931 NPC470706
Intermediate Similarity 0.7917 NPC99798
Intermediate Similarity 0.7917 NPC157740
Intermediate Similarity 0.7891 NPC6854
Intermediate Similarity 0.7891 NPC313737
Intermediate Similarity 0.7891 NPC285078
Intermediate Similarity 0.7862 NPC147247
Intermediate Similarity 0.7862 NPC469977
Intermediate Similarity 0.7862 NPC246974
Intermediate Similarity 0.7847 NPC251466
Intermediate Similarity 0.7847 NPC156944
Intermediate Similarity 0.7838 NPC218530
Intermediate Similarity 0.7838 NPC284855
Intermediate Similarity 0.7838 NPC282477
Intermediate Similarity 0.7808 NPC35961
Intermediate Similarity 0.7808 NPC195749
Intermediate Similarity 0.7808 NPC52029
Intermediate Similarity 0.78 NPC14600
Intermediate Similarity 0.78 NPC41473
Intermediate Similarity 0.78 NPC160607
Intermediate Similarity 0.78 NPC204848
Intermediate Similarity 0.78 NPC312770
Intermediate Similarity 0.7793 NPC41331
Intermediate Similarity 0.7793 NPC291449
Intermediate Similarity 0.7778 NPC246133
Intermediate Similarity 0.7778 NPC207541
Intermediate Similarity 0.7778 NPC152186
Intermediate Similarity 0.7778 NPC71105
Intermediate Similarity 0.7778 NPC170583
Intermediate Similarity 0.7778 NPC182147
Intermediate Similarity 0.7755 NPC308885
Intermediate Similarity 0.7755 NPC255550
Intermediate Similarity 0.7748 NPC299583
Intermediate Similarity 0.774 NPC155838
Intermediate Similarity 0.7718 NPC473463
Intermediate Similarity 0.7708 NPC300955
Intermediate Similarity 0.7682 NPC254610
Intermediate Similarity 0.7671 NPC251571
Intermediate Similarity 0.7671 NPC186898
Intermediate Similarity 0.7595 NPC182119
Intermediate Similarity 0.7584 NPC470392
Intermediate Similarity 0.7582 NPC477837
Intermediate Similarity 0.7582 NPC477838
Intermediate Similarity 0.758 NPC115144
Intermediate Similarity 0.758 NPC277857
Intermediate Similarity 0.7564 NPC5462
Intermediate Similarity 0.7532 NPC275150
Intermediate Similarity 0.75 NPC474953
Intermediate Similarity 0.7484 NPC222039
Intermediate Similarity 0.7484 NPC100478
Intermediate Similarity 0.7483 NPC53596
Intermediate Similarity 0.7483 NPC289330
Intermediate Similarity 0.7483 NPC17388
Intermediate Similarity 0.7483 NPC160120
Intermediate Similarity 0.7483 NPC471308
Intermediate Similarity 0.7468 NPC77572
Intermediate Similarity 0.7419 NPC66518
Intermediate Similarity 0.7405 NPC132771
Intermediate Similarity 0.7403 NPC296898
Intermediate Similarity 0.7397 NPC13020
Intermediate Similarity 0.7397 NPC140359
Intermediate Similarity 0.7394 NPC120075
Intermediate Similarity 0.7342 NPC327623
Intermediate Similarity 0.7329 NPC298486
Intermediate Similarity 0.7329 NPC471315
Intermediate Similarity 0.7329 NPC471314
Intermediate Similarity 0.7325 NPC178466
Intermediate Similarity 0.7325 NPC63628
Intermediate Similarity 0.7301 NPC212699
Intermediate Similarity 0.7301 NPC207675
Intermediate Similarity 0.7292 NPC43275
Intermediate Similarity 0.7285 NPC329595
Intermediate Similarity 0.7285 NPC326599
Intermediate Similarity 0.7284 NPC127402
Intermediate Similarity 0.7266 NPC137685
Intermediate Similarity 0.7261 NPC475698
Intermediate Similarity 0.726 NPC211992
Intermediate Similarity 0.7241 NPC475794
Intermediate Similarity 0.7239 NPC275027
Intermediate Similarity 0.723 NPC95733
Intermediate Similarity 0.723 NPC62101
Intermediate Similarity 0.7229 NPC69360
Intermediate Similarity 0.7226 NPC193528
Intermediate Similarity 0.7226 NPC321285
Intermediate Similarity 0.7219 NPC198741
Intermediate Similarity 0.7215 NPC474553
Intermediate Similarity 0.7208 NPC11147
Intermediate Similarity 0.7208 NPC6570
Intermediate Similarity 0.7205 NPC470935
Intermediate Similarity 0.7205 NPC471032
Intermediate Similarity 0.72 NPC474607
Intermediate Similarity 0.7197 NPC123761
Intermediate Similarity 0.7195 NPC56635
Intermediate Similarity 0.7193 NPC164608
Intermediate Similarity 0.7188 NPC474652
Intermediate Similarity 0.7188 NPC474649
Intermediate Similarity 0.7183 NPC142599
Intermediate Similarity 0.7181 NPC29477
Intermediate Similarity 0.7172 NPC268572
Intermediate Similarity 0.7171 NPC476570
Intermediate Similarity 0.717 NPC136951
Intermediate Similarity 0.717 NPC161155
Intermediate Similarity 0.717 NPC97004
Intermediate Similarity 0.7162 NPC211218
Intermediate Similarity 0.7159 NPC474650
Intermediate Similarity 0.7152 NPC107602
Intermediate Similarity 0.7143 NPC474862
Intermediate Similarity 0.7135 NPC474661
Intermediate Similarity 0.7135 NPC475919
Intermediate Similarity 0.7134 NPC83289
Intermediate Similarity 0.7134 NPC212850
Intermediate Similarity 0.7134 NPC189724
Intermediate Similarity 0.7133 NPC317254
Intermediate Similarity 0.7125 NPC97282
Intermediate Similarity 0.7124 NPC118419
Intermediate Similarity 0.7123 NPC263835
Intermediate Similarity 0.7117 NPC478189
Intermediate Similarity 0.7114 NPC146886
Intermediate Similarity 0.7114 NPC20443
Intermediate Similarity 0.7114 NPC60517
Intermediate Similarity 0.7103 NPC205502
Intermediate Similarity 0.7103 NPC474040
Intermediate Similarity 0.7103 NPC474214
Intermediate Similarity 0.7101 NPC189782
Intermediate Similarity 0.7101 NPC218614
Intermediate Similarity 0.7099 NPC153644
Intermediate Similarity 0.7099 NPC475959
Intermediate Similarity 0.7097 NPC6913
Intermediate Similarity 0.7092 NPC166837
Intermediate Similarity 0.7086 NPC291847
Intermediate Similarity 0.7086 NPC172403
Intermediate Similarity 0.7075 NPC183262
Intermediate Similarity 0.7073 NPC474560
Intermediate Similarity 0.707 NPC36434
Intermediate Similarity 0.7067 NPC280767
Intermediate Similarity 0.7059 NPC80600
Intermediate Similarity 0.7059 NPC54125
Intermediate Similarity 0.7059 NPC472024
Intermediate Similarity 0.7059 NPC89199
Intermediate Similarity 0.7055 NPC24474
Intermediate Similarity 0.7055 NPC474320
Intermediate Similarity 0.7055 NPC69670
Intermediate Similarity 0.7055 NPC311595
Intermediate Similarity 0.7052 NPC477115
Intermediate Similarity 0.7051 NPC231884
Intermediate Similarity 0.7051 NPC416184
Intermediate Similarity 0.7051 NPC42793
Intermediate Similarity 0.7051 NPC167944
Intermediate Similarity 0.7047 NPC249788
Intermediate Similarity 0.7041 NPC50380
Intermediate Similarity 0.7041 NPC179250
Intermediate Similarity 0.7034 NPC164386
Intermediate Similarity 0.7029 NPC32064
Intermediate Similarity 0.7027 NPC114845
Intermediate Similarity 0.7025 NPC298821
Intermediate Similarity 0.7024 NPC329837
Intermediate Similarity 0.7021 NPC31279
Intermediate Similarity 0.702 NPC213711
Intermediate Similarity 0.702 NPC120225
Intermediate Similarity 0.702 NPC274356
Intermediate Similarity 0.702 NPC213552
Intermediate Similarity 0.702 NPC40352
Intermediate Similarity 0.7019 NPC185838
Intermediate Similarity 0.7019 NPC313414
Intermediate Similarity 0.7013 NPC471953
Intermediate Similarity 0.7013 NPC307123
Intermediate Similarity 0.7013 NPC247018
Intermediate Similarity 0.7013 NPC274732
Intermediate Similarity 0.7013 NPC97870
Intermediate Similarity 0.7013 NPC248307
Intermediate Similarity 0.7013 NPC65942
Intermediate Similarity 0.7011 NPC228040
Intermediate Similarity 0.7007 NPC344161
Intermediate Similarity 0.7006 NPC252107
Intermediate Similarity 0.7 NPC105513
Remote Similarity 0.6995 NPC149962
Remote Similarity 0.6994 NPC476571
Remote Similarity 0.6994 NPC135538
Remote Similarity 0.6994 NPC24233
Remote Similarity 0.6994 NPC428
Remote Similarity 0.6994 NPC147390
Remote Similarity 0.6994 NPC246587
Remote Similarity 0.6993 NPC26653
Remote Similarity 0.6993 NPC83062
Remote Similarity 0.6993 NPC303522
Remote Similarity 0.6993 NPC476748
Remote Similarity 0.6993 NPC270849
Remote Similarity 0.6988 NPC14005
Remote Similarity 0.6988 NPC226941
Remote Similarity 0.6988 NPC108957
Remote Similarity 0.6986 NPC122009
Remote Similarity 0.6986 NPC470626
Remote Similarity 0.6986 NPC159916

Drug Structure

External Identifiers

TTD   DNAP001418
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   71137
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  470.17
ALogP  1.7739
MLogP  2.56
XLogP  4.352
HDA  8
HBD  2
Rotatable Bonds  22
TPSA  161.54
RO5 Violation  1