Drug Information

Drug ID:  NPD4930
Drug Name:  
Molecular Formula:  C22H21N8O8PS4
Canonical SMILES:  CCO/N=C(/c1[nH]sc(=NP(=O)(O)O)n1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C)O
Standard InCHI:  InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/p+1/b26-13-/t14-,19-/m1/s1
Standard InCHIKey:  ZCCUWMICIWSJIX-NQJJCJBVSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4930

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 0.7824 NPC143325
Remote Similarity 0.6916 NPC182507
Remote Similarity 0.6856 NPC214827
Remote Similarity 0.6856 NPC314930
Remote Similarity 0.6825 NPC478030
Remote Similarity 0.6767 NPC475024
Remote Similarity 0.6667 NPC138562
Remote Similarity 0.6638 NPC313421
Remote Similarity 0.6608 NPC294693
Remote Similarity 0.6449 NPC476817
Remote Similarity 0.6432 NPC329961
Remote Similarity 0.6432 NPC122427
Remote Similarity 0.6423 NPC19170
Remote Similarity 0.6376 NPC165538
Remote Similarity 0.6368 NPC24864
Remote Similarity 0.6347 NPC91895
Remote Similarity 0.6345 NPC297862
Remote Similarity 0.6341 NPC253987
Remote Similarity 0.6307 NPC31385
Remote Similarity 0.6307 NPC75726
Remote Similarity 0.6307 NPC110602
Remote Similarity 0.627 NPC79386
Remote Similarity 0.6261 NPC469938
Remote Similarity 0.625 NPC314254
Remote Similarity 0.625 NPC313966
Remote Similarity 0.6211 NPC470003
Remote Similarity 0.6206 NPC89987
Remote Similarity 0.619 NPC117244
Remote Similarity 0.619 NPC473763
Remote Similarity 0.6185 NPC64216
Remote Similarity 0.6184 NPC96016
Remote Similarity 0.6184 NPC49051
Remote Similarity 0.6178 NPC11126
Remote Similarity 0.617 NPC473640
Remote Similarity 0.6148 NPC314056
Remote Similarity 0.6145 NPC478141
Remote Similarity 0.6145 NPC312942
Remote Similarity 0.6145 NPC327095
Remote Similarity 0.6144 NPC293917
Remote Similarity 0.614 NPC228835
Remote Similarity 0.6126 NPC476103
Remote Similarity 0.612 NPC40455
Remote Similarity 0.6119 NPC41982
Remote Similarity 0.6118 NPC63279
Remote Similarity 0.6109 NPC478011
Remote Similarity 0.6109 NPC478012
Remote Similarity 0.6107 NPC75634
Remote Similarity 0.6102 NPC212213
Remote Similarity 0.6098 NPC470732
Remote Similarity 0.6098 NPC470731
Remote Similarity 0.6096 NPC161143
Remote Similarity 0.6094 NPC297642
Remote Similarity 0.6093 NPC472260
Remote Similarity 0.6092 NPC475506
Remote Similarity 0.6091 NPC478182
Remote Similarity 0.6087 NPC314176
Remote Similarity 0.6087 NPC94752
Remote Similarity 0.6081 NPC478013
Remote Similarity 0.6076 NPC100321
Remote Similarity 0.607 NPC165495
Remote Similarity 0.607 NPC478028
Remote Similarity 0.6067 NPC155143
Remote Similarity 0.6062 NPC475534
Remote Similarity 0.6062 NPC476080
Remote Similarity 0.6061 NPC477630
Remote Similarity 0.6061 NPC17059
Remote Similarity 0.6061 NPC477635
Remote Similarity 0.6052 NPC129909
Remote Similarity 0.605 NPC470497
Remote Similarity 0.6049 NPC475350
Remote Similarity 0.6049 NPC145178
Remote Similarity 0.6049 NPC14877
Remote Similarity 0.6048 NPC281049
Remote Similarity 0.6041 NPC251036
Remote Similarity 0.604 NPC216221
Remote Similarity 0.6034 NPC213629
Remote Similarity 0.6034 NPC188104
Remote Similarity 0.6033 NPC323927
Remote Similarity 0.6033 NPC316403
Remote Similarity 0.6032 NPC471192
Remote Similarity 0.6032 NPC177996
Remote Similarity 0.6032 NPC147983
Remote Similarity 0.6026 NPC163055
Remote Similarity 0.6024 NPC315804
Remote Similarity 0.6024 NPC313804
Remote Similarity 0.6023 NPC178664
Remote Similarity 0.6023 NPC478029
Remote Similarity 0.6018 NPC478184
Remote Similarity 0.6017 NPC473376
Remote Similarity 0.6016 NPC477516
Remote Similarity 0.6015 NPC153400
Remote Similarity 0.6009 NPC174652
Remote Similarity 0.6008 NPC192674
Remote Similarity 0.6 NPC77022
Remote Similarity 0.5991 NPC14325
Remote Similarity 0.5991 NPC28848
Remote Similarity 0.5991 NPC248454
Remote Similarity 0.5991 NPC161242
Remote Similarity 0.5985 NPC28945
Remote Similarity 0.5984 NPC478158
Remote Similarity 0.5982 NPC32534
Remote Similarity 0.5977 NPC315893
Remote Similarity 0.5977 NPC316110
Remote Similarity 0.5977 NPC313587
Remote Similarity 0.5976 NPC153980
Remote Similarity 0.5976 NPC471194
Remote Similarity 0.5976 NPC6865
Remote Similarity 0.5976 NPC471193
Remote Similarity 0.5967 NPC54420
Remote Similarity 0.5966 NPC239954
Remote Similarity 0.5966 NPC171317
Remote Similarity 0.5966 NPC470499
Remote Similarity 0.5965 NPC475330
Remote Similarity 0.5965 NPC12649
Remote Similarity 0.5958 NPC300183
Remote Similarity 0.5956 NPC140284
Remote Similarity 0.5956 NPC75609
Remote Similarity 0.5955 NPC293487
Remote Similarity 0.5953 NPC475196
Remote Similarity 0.5951 NPC54744
Remote Similarity 0.5947 NPC477420
Remote Similarity 0.5947 NPC477418
Remote Similarity 0.5939 NPC314281
Remote Similarity 0.5939 NPC25316
Remote Similarity 0.5939 NPC164228
Remote Similarity 0.5939 NPC40530
Remote Similarity 0.5939 NPC263485
Remote Similarity 0.5939 NPC249662
Remote Similarity 0.5939 NPC16659
Remote Similarity 0.5939 NPC229160
Remote Similarity 0.5938 NPC24990
Remote Similarity 0.5935 NPC72956
Remote Similarity 0.5935 NPC320968
Remote Similarity 0.5934 NPC57398
Remote Similarity 0.5932 NPC198673
Remote Similarity 0.593 NPC220852
Remote Similarity 0.5922 NPC186351
Remote Similarity 0.592 NPC149014
Remote Similarity 0.5918 NPC223791
Remote Similarity 0.5918 NPC162860
Remote Similarity 0.5918 NPC107077
Remote Similarity 0.5909 NPC75498
Remote Similarity 0.5907 NPC239660
Remote Similarity 0.5907 NPC106235
Remote Similarity 0.5905 NPC280290
Remote Similarity 0.5903 NPC469529
Remote Similarity 0.59 NPC168911
Remote Similarity 0.5895 NPC265710
Remote Similarity 0.5893 NPC49217
Remote Similarity 0.5893 NPC478183
Remote Similarity 0.5891 NPC165743
Remote Similarity 0.5887 NPC270834
Remote Similarity 0.5882 NPC319232
Remote Similarity 0.5882 NPC24370
Remote Similarity 0.588 NPC311858
Remote Similarity 0.588 NPC173344
Remote Similarity 0.5874 NPC314882
Remote Similarity 0.5863 NPC478157
Remote Similarity 0.5862 NPC285343
Remote Similarity 0.5859 NPC476491
Remote Similarity 0.5858 NPC272483
Remote Similarity 0.5853 NPC475969
Remote Similarity 0.5853 NPC474877
Remote Similarity 0.5853 NPC475859
Remote Similarity 0.5853 NPC477177
Remote Similarity 0.5847 NPC210123
Remote Similarity 0.5837 NPC299594
Remote Similarity 0.5833 NPC474916
Remote Similarity 0.583 NPC61435
Remote Similarity 0.583 NPC478185
Remote Similarity 0.5827 NPC155444
Remote Similarity 0.5822 NPC475920
Remote Similarity 0.5815 NPC470498
Remote Similarity 0.5814 NPC477175
Remote Similarity 0.5814 NPC477176
Remote Similarity 0.5814 NPC470730
Remote Similarity 0.5814 NPC470729
Remote Similarity 0.5801 NPC91179
Remote Similarity 0.5799 NPC315061
Remote Similarity 0.5798 NPC107160
Remote Similarity 0.5788 NPC478006
Remote Similarity 0.5787 NPC238242
Remote Similarity 0.5784 NPC315411
Remote Similarity 0.5783 NPC473380
Remote Similarity 0.5783 NPC240088
Remote Similarity 0.5783 NPC193370
Remote Similarity 0.5779 NPC476252
Remote Similarity 0.5778 NPC473886
Remote Similarity 0.5776 NPC315467
Remote Similarity 0.5773 NPC281094
Remote Similarity 0.5773 NPC200214
Remote Similarity 0.5766 NPC123839
Remote Similarity 0.5761 NPC471944
Remote Similarity 0.576 NPC13470
Remote Similarity 0.5758 NPC176199
Remote Similarity 0.5758 NPC215795
Remote Similarity 0.5755 NPC469563
Remote Similarity 0.5755 NPC472259
Remote Similarity 0.5755 NPC478009
Remote Similarity 0.5755 NPC478010

Drug Structure

External Identifiers

TTD   DNAP001282; DNCL003359
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56841980; 9852982
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  685.02
ALogP  -1.9259
MLogP  1.57
XLogP  0.373
HDA  13
HBD  5
Rotatable Bonds  16
TPSA  336.79
RO5 Violation  1