Drug Information

Drug ID:  NPD5272
Drug Name:  L-373890
Molecular Formula:  C22H30N6O4S
Canonical SMILES:  OC(=NCC1CCN(CC1)C(=N)N)Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1
Standard InCHI:  InChI=1S/C22H30N6O4S/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29)
Standard InCHIKey:  HKBQMUGJGVGZIB-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5272

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 0.7293 NPC476048
Intermediate Similarity 0.7222 NPC32858
Intermediate Similarity 0.7222 NPC194857
Intermediate Similarity 0.7143 NPC475013
Intermediate Similarity 0.7132 NPC239357
Remote Similarity 0.6947 NPC143516
Remote Similarity 0.6906 NPC220698
Remote Similarity 0.6894 NPC474973
Remote Similarity 0.6894 NPC474804
Remote Similarity 0.6894 NPC130898
Remote Similarity 0.6871 NPC325479
Remote Similarity 0.6853 NPC22746
Remote Similarity 0.6795 NPC13470
Remote Similarity 0.6763 NPC470544
Remote Similarity 0.6728 NPC154478
Remote Similarity 0.6714 NPC470545
Remote Similarity 0.6708 NPC84317
Remote Similarity 0.6667 NPC470546
Remote Similarity 0.6622 NPC300315
Remote Similarity 0.6573 NPC27833
Remote Similarity 0.6561 NPC311658
Remote Similarity 0.6544 NPC473676
Remote Similarity 0.6536 NPC132636
Remote Similarity 0.6528 NPC71684
Remote Similarity 0.6493 NPC275467
Remote Similarity 0.6484 NPC473661
Remote Similarity 0.648 NPC305602
Remote Similarity 0.648 NPC17497
Remote Similarity 0.6463 NPC101719
Remote Similarity 0.6458 NPC476990
Remote Similarity 0.6458 NPC200964
Remote Similarity 0.6443 NPC111428
Remote Similarity 0.6433 NPC322878
Remote Similarity 0.6414 NPC202521
Remote Similarity 0.6412 NPC472258
Remote Similarity 0.6408 NPC14672
Remote Similarity 0.6408 NPC315276
Remote Similarity 0.6408 NPC285926
Remote Similarity 0.6407 NPC5719
Remote Similarity 0.6407 NPC217804
Remote Similarity 0.6407 NPC210377
Remote Similarity 0.6407 NPC22883
Remote Similarity 0.6397 NPC471447
Remote Similarity 0.6395 NPC222466
Remote Similarity 0.6383 NPC33742
Remote Similarity 0.637 NPC252878
Remote Similarity 0.6369 NPC15068
Remote Similarity 0.6364 NPC62104
Remote Similarity 0.6364 NPC1390
Remote Similarity 0.6358 NPC14849
Remote Similarity 0.6358 NPC286551
Remote Similarity 0.6345 NPC302169
Remote Similarity 0.6343 NPC329375
Remote Similarity 0.6333 NPC473322
Remote Similarity 0.6331 NPC63040
Remote Similarity 0.6327 NPC46427
Remote Similarity 0.6327 NPC6975
Remote Similarity 0.6324 NPC473418
Remote Similarity 0.6323 NPC89489
Remote Similarity 0.6306 NPC468984
Remote Similarity 0.6289 NPC314114
Remote Similarity 0.6265 NPC24617
Remote Similarity 0.625 NPC255447
Remote Similarity 0.625 NPC254088
Remote Similarity 0.6243 NPC328611
Remote Similarity 0.6229 NPC131450
Remote Similarity 0.6229 NPC182057
Remote Similarity 0.6229 NPC147298
Remote Similarity 0.6228 NPC114806
Remote Similarity 0.622 NPC473002
Remote Similarity 0.622 NPC53492
Remote Similarity 0.6199 NPC315388
Remote Similarity 0.6184 NPC200589
Remote Similarity 0.6182 NPC469903
Remote Similarity 0.6159 NPC319766
Remote Similarity 0.6159 NPC473498
Remote Similarity 0.6159 NPC45033
Remote Similarity 0.6149 NPC248862
Remote Similarity 0.6136 NPC256452
Remote Similarity 0.6131 NPC473003
Remote Similarity 0.6129 NPC141050
Remote Similarity 0.6125 NPC478040
Remote Similarity 0.6125 NPC471680
Remote Similarity 0.6118 NPC113056
Remote Similarity 0.6118 NPC138293
Remote Similarity 0.6118 NPC469666
Remote Similarity 0.6115 NPC77992
Remote Similarity 0.6111 NPC105717
Remote Similarity 0.6107 NPC474082
Remote Similarity 0.6107 NPC175726
Remote Similarity 0.6098 NPC300443
Remote Similarity 0.6095 NPC68650
Remote Similarity 0.6095 NPC73655
Remote Similarity 0.6093 NPC477937
Remote Similarity 0.609 NPC317400
Remote Similarity 0.6084 NPC276949
Remote Similarity 0.6084 NPC35850
Remote Similarity 0.6076 NPC239762
Remote Similarity 0.6076 NPC163392
Remote Similarity 0.6074 NPC254798
Remote Similarity 0.6051 NPC138365
Remote Similarity 0.6039 NPC130309
Remote Similarity 0.6036 NPC469902
Remote Similarity 0.6024 NPC117032
Remote Similarity 0.6023 NPC189116
Remote Similarity 0.6013 NPC313722
Remote Similarity 0.6012 NPC324850
Remote Similarity 0.6012 NPC324445
Remote Similarity 0.6011 NPC153554
Remote Similarity 0.6 NPC207428
Remote Similarity 0.5987 NPC29650
Remote Similarity 0.5987 NPC314835
Remote Similarity 0.5976 NPC283783
Remote Similarity 0.5976 NPC469898
Remote Similarity 0.5965 NPC471051
Remote Similarity 0.5965 NPC471052
Remote Similarity 0.5965 NPC471053
Remote Similarity 0.5964 NPC473341
Remote Similarity 0.5962 NPC287401
Remote Similarity 0.5949 NPC127741
Remote Similarity 0.5944 NPC275410
Remote Similarity 0.5941 NPC469901
Remote Similarity 0.5941 NPC471527
Remote Similarity 0.594 NPC474974
Remote Similarity 0.594 NPC322040
Remote Similarity 0.5939 NPC475168
Remote Similarity 0.5939 NPC7817
Remote Similarity 0.5926 NPC201244
Remote Similarity 0.5926 NPC477217
Remote Similarity 0.5924 NPC474473
Remote Similarity 0.592 NPC66490
Remote Similarity 0.592 NPC280022
Remote Similarity 0.592 NPC129486
Remote Similarity 0.592 NPC469904
Remote Similarity 0.5917 NPC326349
Remote Similarity 0.5917 NPC323336
Remote Similarity 0.5909 NPC475532
Remote Similarity 0.5897 NPC246079
Remote Similarity 0.5896 NPC303045
Remote Similarity 0.5896 NPC161972
Remote Similarity 0.5893 NPC473580
Remote Similarity 0.5886 NPC300299
Remote Similarity 0.5886 NPC198254
Remote Similarity 0.5886 NPC276506
Remote Similarity 0.5886 NPC274198
Remote Similarity 0.5876 NPC165285
Remote Similarity 0.5864 NPC52748
Remote Similarity 0.5854 NPC135121
Remote Similarity 0.5852 NPC471320
Remote Similarity 0.5852 NPC25565
Remote Similarity 0.5852 NPC471319
Remote Similarity 0.5849 NPC471264
Remote Similarity 0.5849 NPC43755
Remote Similarity 0.5849 NPC471265
Remote Similarity 0.5849 NPC68865
Remote Similarity 0.5848 NPC469243
Remote Similarity 0.5848 NPC475544
Remote Similarity 0.5843 NPC196243
Remote Similarity 0.5839 NPC476989
Remote Similarity 0.5839 NPC130251
Remote Similarity 0.5838 NPC223207
Remote Similarity 0.5833 NPC472999
Remote Similarity 0.5833 NPC470902
Remote Similarity 0.5828 NPC315266
Remote Similarity 0.5823 NPC248283
Remote Similarity 0.5822 NPC246904
Remote Similarity 0.582 NPC472542
Remote Similarity 0.582 NPC472541
Remote Similarity 0.5818 NPC9373
Remote Similarity 0.5817 NPC474479
Remote Similarity 0.5813 NPC98424
Remote Similarity 0.5813 NPC178662
Remote Similarity 0.5813 NPC470884
Remote Similarity 0.5813 NPC92784
Remote Similarity 0.5813 NPC476133
Remote Similarity 0.5809 NPC473501
Remote Similarity 0.5809 NPC311242
Remote Similarity 0.5809 NPC475439
Remote Similarity 0.5805 NPC304074
Remote Similarity 0.5805 NPC471771
Remote Similarity 0.5805 NPC290755
Remote Similarity 0.5802 NPC161069
Remote Similarity 0.5802 NPC470301
Remote Similarity 0.5802 NPC262393
Remote Similarity 0.5801 NPC473404
Remote Similarity 0.5793 NPC474584
Remote Similarity 0.5792 NPC307396
Remote Similarity 0.5789 NPC328683
Remote Similarity 0.5789 NPC104345
Remote Similarity 0.5789 NPC283130
Remote Similarity 0.5784 NPC102959
Remote Similarity 0.5779 NPC322433
Remote Similarity 0.5778 NPC108339
Remote Similarity 0.5776 NPC268841
Remote Similarity 0.5776 NPC83214
Remote Similarity 0.5776 NPC46098
Remote Similarity 0.5776 NPC307357
Remote Similarity 0.5776 NPC476259
Remote Similarity 0.5769 NPC179224
Remote Similarity 0.5767 NPC472540

Drug Structure

External Identifiers

TTD   DIB013338
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  474.20
ALogP  -2.9026
MLogP  2.67
XLogP  3.72
HDA  10
HBD  4
Rotatable Bonds  12
TPSA  160.56
RO5 Violation  0