Drug Information

Drug ID:  NPD4963
Drug Name:  
Molecular Formula:  C22H22N6O7S2
Canonical SMILES:  O=C1[C@@H](N=C(C(=NOC(C(=O)[O-])(C)C)c2csc(=N)[nH]2)O)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)O
Standard InCHI:  InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/t14-,18-/m1/s1
Standard InCHIKey:  ORFOPKXBNMVMKC-RDTXWAMCSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4963

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 0.79 NPC143325
Remote Similarity 0.6919 NPC182507
Remote Similarity 0.6854 NPC314930
Remote Similarity 0.6854 NPC214827
Remote Similarity 0.6759 NPC475024
Remote Similarity 0.6698 NPC313421
Remote Similarity 0.6588 NPC294693
Remote Similarity 0.6553 NPC470003
Remote Similarity 0.6473 NPC147983
Remote Similarity 0.6473 NPC177996
Remote Similarity 0.6452 NPC328029
Remote Similarity 0.6447 NPC478141
Remote Similarity 0.6406 NPC13470
Remote Similarity 0.6368 NPC129909
Remote Similarity 0.6341 NPC476419
Remote Similarity 0.6329 NPC314281
Remote Similarity 0.6329 NPC40530
Remote Similarity 0.6313 NPC192674
Remote Similarity 0.6305 NPC91895
Remote Similarity 0.6293 NPC469938
Remote Similarity 0.628 NPC11126
Remote Similarity 0.6277 NPC29702
Remote Similarity 0.6277 NPC64216
Remote Similarity 0.6277 NPC476817
Remote Similarity 0.6267 NPC212213
Remote Similarity 0.6261 NPC316403
Remote Similarity 0.625 NPC19170
Remote Similarity 0.6244 NPC312860
Remote Similarity 0.6244 NPC473376
Remote Similarity 0.6238 NPC228835
Remote Similarity 0.6237 NPC302159
Remote Similarity 0.6229 NPC89987
Remote Similarity 0.6215 NPC210123
Remote Similarity 0.6215 NPC473763
Remote Similarity 0.6215 NPC117244
Remote Similarity 0.6214 NPC97106
Remote Similarity 0.621 NPC470497
Remote Similarity 0.6207 NPC41717
Remote Similarity 0.6204 NPC478030
Remote Similarity 0.6195 NPC31385
Remote Similarity 0.6195 NPC110602
Remote Similarity 0.6195 NPC75726
Remote Similarity 0.6193 NPC470499
Remote Similarity 0.6193 NPC472260
Remote Similarity 0.6193 NPC248782
Remote Similarity 0.6182 NPC98864
Remote Similarity 0.6179 NPC94752
Remote Similarity 0.6179 NPC311858
Remote Similarity 0.6172 NPC24864
Remote Similarity 0.617 NPC297862
Remote Similarity 0.6166 NPC314056
Remote Similarity 0.6164 NPC293917
Remote Similarity 0.6161 NPC165495
Remote Similarity 0.6157 NPC476414
Remote Similarity 0.6138 NPC477630
Remote Similarity 0.6138 NPC477635
Remote Similarity 0.6134 NPC63279
Remote Similarity 0.6131 NPC209362
Remote Similarity 0.6129 NPC46811
Remote Similarity 0.6126 NPC476252
Remote Similarity 0.6124 NPC478012
Remote Similarity 0.6124 NPC478011
Remote Similarity 0.6121 NPC61435
Remote Similarity 0.6119 NPC239954
Remote Similarity 0.6117 NPC273532
Remote Similarity 0.6117 NPC54214
Remote Similarity 0.6111 NPC476413
Remote Similarity 0.6109 NPC297642
Remote Similarity 0.6104 NPC315804
Remote Similarity 0.6104 NPC313804
Remote Similarity 0.6103 NPC112489
Remote Similarity 0.61 NPC314176
Remote Similarity 0.6096 NPC54744
Remote Similarity 0.6094 NPC478013
Remote Similarity 0.6094 NPC253987
Remote Similarity 0.6094 NPC155444
Remote Similarity 0.6092 NPC477516
Remote Similarity 0.6089 NPC473706
Remote Similarity 0.6077 NPC248454
Remote Similarity 0.6077 NPC83774
Remote Similarity 0.6075 NPC17059
Remote Similarity 0.6058 NPC469529
Remote Similarity 0.6056 NPC311282
Remote Similarity 0.6055 NPC20593
Remote Similarity 0.6053 NPC471193
Remote Similarity 0.6053 NPC471194
Remote Similarity 0.6053 NPC153980
Remote Similarity 0.6053 NPC6865
Remote Similarity 0.605 NPC75135
Remote Similarity 0.605 NPC33229
Remote Similarity 0.605 NPC263455
Remote Similarity 0.6048 NPC12649
Remote Similarity 0.6047 NPC182814
Remote Similarity 0.6047 NPC213629
Remote Similarity 0.6045 NPC168911
Remote Similarity 0.6045 NPC476143
Remote Similarity 0.6038 NPC270834
Remote Similarity 0.6029 NPC478182
Remote Similarity 0.6029 NPC162268
Remote Similarity 0.6029 NPC476418
Remote Similarity 0.6028 NPC476527
Remote Similarity 0.6028 NPC46022
Remote Similarity 0.6027 NPC469563
Remote Similarity 0.602 NPC169586
Remote Similarity 0.602 NPC467188
Remote Similarity 0.6019 NPC61011
Remote Similarity 0.6019 NPC122427
Remote Similarity 0.6019 NPC16659
Remote Similarity 0.6019 NPC73994
Remote Similarity 0.6019 NPC317010
Remote Similarity 0.6019 NPC315388
Remote Similarity 0.6019 NPC329961
Remote Similarity 0.6017 NPC79386
Remote Similarity 0.6009 NPC207851
Remote Similarity 0.6009 NPC72956
Remote Similarity 0.6009 NPC46895
Remote Similarity 0.6 NPC323752
Remote Similarity 0.6 NPC240088
Remote Similarity 0.6 NPC473380
Remote Similarity 0.6 NPC474383
Remote Similarity 0.5992 NPC244536
Remote Similarity 0.5991 NPC127647
Remote Similarity 0.599 NPC114310
Remote Similarity 0.599 NPC213914
Remote Similarity 0.599 NPC138018
Remote Similarity 0.5982 NPC138562
Remote Similarity 0.5979 NPC471322
Remote Similarity 0.5974 NPC471192
Remote Similarity 0.5974 NPC470732
Remote Similarity 0.5974 NPC470731
Remote Similarity 0.5972 NPC265710
Remote Similarity 0.5971 NPC49217
Remote Similarity 0.5966 NPC56109
Remote Similarity 0.5966 NPC191382
Remote Similarity 0.5965 NPC220594
Remote Similarity 0.5965 NPC469562
Remote Similarity 0.5964 NPC300183
Remote Similarity 0.5963 NPC165538
Remote Similarity 0.5962 NPC163055
Remote Similarity 0.596 NPC105811
Remote Similarity 0.596 NPC153400
Remote Similarity 0.5957 NPC327095
Remote Similarity 0.5957 NPC312942
Remote Similarity 0.5951 NPC478184
Remote Similarity 0.5949 NPC319232
Remote Similarity 0.5949 NPC24370
Remote Similarity 0.5947 NPC476524
Remote Similarity 0.5946 NPC103361
Remote Similarity 0.5939 NPC167400
Remote Similarity 0.5939 NPC320968
Remote Similarity 0.5938 NPC57398
Remote Similarity 0.5936 NPC198673
Remote Similarity 0.5932 NPC40455
Remote Similarity 0.5928 NPC469736
Remote Similarity 0.5924 NPC28848
Remote Similarity 0.5924 NPC186351
Remote Similarity 0.5924 NPC476491
Remote Similarity 0.5924 NPC14325
Remote Similarity 0.5923 NPC281049
Remote Similarity 0.5923 NPC469717
Remote Similarity 0.5921 NPC478158
Remote Similarity 0.592 NPC315893
Remote Similarity 0.592 NPC313587
Remote Similarity 0.592 NPC316110
Remote Similarity 0.5913 NPC32534
Remote Similarity 0.5911 NPC299594
Remote Similarity 0.5911 NPC212742
Remote Similarity 0.5909 NPC135950
Remote Similarity 0.5907 NPC65408
Remote Similarity 0.5907 NPC318020
Remote Similarity 0.5907 NPC472288
Remote Similarity 0.5903 NPC323927
Remote Similarity 0.5901 NPC473640
Remote Similarity 0.5901 NPC171317
Remote Similarity 0.5893 NPC475506
Remote Similarity 0.5893 NPC471944
Remote Similarity 0.5892 NPC165743
Remote Similarity 0.5888 NPC230085
Remote Similarity 0.5888 NPC159630
Remote Similarity 0.5885 NPC302647
Remote Similarity 0.5885 NPC88115
Remote Similarity 0.5885 NPC473239
Remote Similarity 0.5885 NPC470498
Remote Similarity 0.5885 NPC472259
Remote Similarity 0.5882 NPC293487
Remote Similarity 0.588 NPC469359
Remote Similarity 0.588 NPC477416
Remote Similarity 0.5879 NPC477974
Remote Similarity 0.5874 NPC123395
Remote Similarity 0.5873 NPC314882
Remote Similarity 0.587 NPC54981
Remote Similarity 0.5867 NPC155143
Remote Similarity 0.5867 NPC106757
Remote Similarity 0.5862 NPC478157
Remote Similarity 0.5861 NPC184225
Remote Similarity 0.5857 NPC477976
Remote Similarity 0.5851 NPC475859
Remote Similarity 0.5851 NPC474877
Remote Similarity 0.5851 NPC212125
Remote Similarity 0.5851 NPC306397

Drug Structure

External Identifiers

TTD   DAP000433
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   91713
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  546.10
ALogP  -2.4366
MLogP  2.23
XLogP  1.613
HDA  10
HBD  4
Rotatable Bonds  14
TPSA  242.28
RO5 Violation  0