Drug Information

Drug ID:  NPD5274
Drug Name:  
Molecular Formula:  C22H30N6OS
Canonical SMILES:  O=C(N1CSCC1)[C@H]1NC[C@H](C1)N1CCN(CC1)c1cc(nn1c1ccccc1)C
Standard InCHI:  InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
Standard InCHIKey:  WGRQANOPCQRCME-PMACEKPBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5274

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
Remote Similarity 0.6888 NPC314281
Remote Similarity 0.6888 NPC40530
Remote Similarity 0.6882 NPC120070
Remote Similarity 0.6839 NPC226835
Remote Similarity 0.6839 NPC476421
Remote Similarity 0.6839 NPC28096
Remote Similarity 0.6839 NPC227489
Remote Similarity 0.6818 NPC19170
Remote Similarity 0.6804 NPC161861
Remote Similarity 0.6749 NPC210123
Remote Similarity 0.6734 NPC270834
Remote Similarity 0.6726 NPC297862
Remote Similarity 0.6717 NPC16659
Remote Similarity 0.6667 NPC469716
Remote Similarity 0.6667 NPC265710
Remote Similarity 0.6606 NPC470732
Remote Similarity 0.6606 NPC470731
Remote Similarity 0.6577 NPC312942
Remote Similarity 0.6577 NPC327095
Remote Similarity 0.6566 NPC136441
Remote Similarity 0.6547 NPC40455
Remote Similarity 0.6533 NPC240088
Remote Similarity 0.6533 NPC473380
Remote Similarity 0.6502 NPC253987
Remote Similarity 0.6463 NPC63279
Remote Similarity 0.6453 NPC469814
Remote Similarity 0.6435 NPC297642
Remote Similarity 0.6425 NPC267811
Remote Similarity 0.6417 NPC470440
Remote Similarity 0.6404 NPC69843
Remote Similarity 0.6404 NPC470205
Remote Similarity 0.64 NPC476817
Remote Similarity 0.6398 NPC474389
Remote Similarity 0.639 NPC141612
Remote Similarity 0.639 NPC476527
Remote Similarity 0.639 NPC17273
Remote Similarity 0.639 NPC135601
Remote Similarity 0.639 NPC63571
Remote Similarity 0.6386 NPC91179
Remote Similarity 0.6373 NPC21429
Remote Similarity 0.6359 NPC310633
Remote Similarity 0.6348 NPC165743
Remote Similarity 0.6341 NPC99939
Remote Similarity 0.6341 NPC308931
Remote Similarity 0.6341 NPC133003
Remote Similarity 0.6339 NPC272174
Remote Similarity 0.6333 NPC294693
Remote Similarity 0.6332 NPC54214
Remote Similarity 0.633 NPC204141
Remote Similarity 0.6327 NPC271797
Remote Similarity 0.6327 NPC476418
Remote Similarity 0.6327 NPC21174
Remote Similarity 0.6327 NPC206148
Remote Similarity 0.6321 NPC171317
Remote Similarity 0.6311 NPC111566
Remote Similarity 0.6296 NPC473376
Remote Similarity 0.6292 NPC75999
Remote Similarity 0.6286 NPC19342
Remote Similarity 0.6284 NPC71238
Remote Similarity 0.6276 NPC194881
Remote Similarity 0.6261 NPC477175
Remote Similarity 0.6261 NPC470729
Remote Similarity 0.6261 NPC477176
Remote Similarity 0.6261 NPC470730
Remote Similarity 0.625 NPC216159
Remote Similarity 0.6239 NPC474896
Remote Similarity 0.6234 NPC477177
Remote Similarity 0.6234 NPC474877
Remote Similarity 0.6234 NPC475969
Remote Similarity 0.6234 NPC475859
Remote Similarity 0.6232 NPC112489
Remote Similarity 0.6211 NPC31097
Remote Similarity 0.621 NPC116555
Remote Similarity 0.6209 NPC476414
Remote Similarity 0.6202 NPC17059
Remote Similarity 0.6199 NPC54981
Remote Similarity 0.6197 NPC174281
Remote Similarity 0.6197 NPC475286
Remote Similarity 0.6186 NPC476297
Remote Similarity 0.6186 NPC476219
Remote Similarity 0.6176 NPC11126
Remote Similarity 0.6173 NPC276085
Remote Similarity 0.6166 NPC472260
Remote Similarity 0.6161 NPC147983
Remote Similarity 0.6161 NPC177996
Remote Similarity 0.6161 NPC476413
Remote Similarity 0.6154 NPC46022
Remote Similarity 0.6154 NPC94752
Remote Similarity 0.614 NPC136957
Remote Similarity 0.614 NPC19696
Remote Similarity 0.6135 NPC228835
Remote Similarity 0.6134 NPC200214
Remote Similarity 0.6132 NPC474180
Remote Similarity 0.6132 NPC188821
Remote Similarity 0.6108 NPC317054
Remote Similarity 0.6108 NPC97106
Remote Similarity 0.6099 NPC31385
Remote Similarity 0.6099 NPC110602
Remote Similarity 0.6099 NPC75726
Remote Similarity 0.6095 NPC213629
Remote Similarity 0.6094 NPC470323
Remote Similarity 0.6091 NPC54420
Remote Similarity 0.6085 NPC471386
Remote Similarity 0.6075 NPC329765
Remote Similarity 0.6075 NPC48117
Remote Similarity 0.6075 NPC476526
Remote Similarity 0.6071 NPC54744
Remote Similarity 0.6068 NPC267078
Remote Similarity 0.6068 NPC935
Remote Similarity 0.6066 NPC324091
Remote Similarity 0.6054 NPC320968
Remote Similarity 0.6053 NPC42483
Remote Similarity 0.6043 NPC474357
Remote Similarity 0.6041 NPC222029
Remote Similarity 0.6039 NPC47596
Remote Similarity 0.6036 NPC162860
Remote Similarity 0.603 NPC253687
Remote Similarity 0.6028 NPC46811
Remote Similarity 0.6027 NPC317701
Remote Similarity 0.6018 NPC243850
Remote Similarity 0.601 NPC221786
Remote Similarity 0.601 NPC474880
Remote Similarity 0.601 NPC475990
Remote Similarity 0.6009 NPC315822
Remote Similarity 0.6009 NPC9635
Remote Similarity 0.6009 NPC469308
Remote Similarity 0.6 NPC306160
Remote Similarity 0.5991 NPC238945
Remote Similarity 0.599 NPC469896
Remote Similarity 0.5989 NPC325252
Remote Similarity 0.5981 NPC477003
Remote Similarity 0.598 NPC314557
Remote Similarity 0.5962 NPC476460
Remote Similarity 0.5961 NPC91895
Remote Similarity 0.5957 NPC65408
Remote Similarity 0.595 NPC470203
Remote Similarity 0.5943 NPC103119
Remote Similarity 0.5942 NPC219336
Remote Similarity 0.5936 NPC198988
Remote Similarity 0.5929 NPC282247
Remote Similarity 0.5928 NPC114209
Remote Similarity 0.5922 NPC315715
Remote Similarity 0.5921 NPC79386
Remote Similarity 0.592 NPC247987
Remote Similarity 0.5919 NPC476525
Remote Similarity 0.5917 NPC201266
Remote Similarity 0.5917 NPC220797
Remote Similarity 0.5917 NPC474318
Remote Similarity 0.5917 NPC153123
Remote Similarity 0.5917 NPC475914
Remote Similarity 0.5917 NPC268744
Remote Similarity 0.5917 NPC293917
Remote Similarity 0.5916 NPC63157
Remote Similarity 0.5916 NPC197068
Remote Similarity 0.5916 NPC473868
Remote Similarity 0.5913 NPC88110
Remote Similarity 0.5907 NPC304203
Remote Similarity 0.5905 NPC64216
Remote Similarity 0.5902 NPC242269
Remote Similarity 0.59 NPC470204
Remote Similarity 0.59 NPC229173
Remote Similarity 0.5895 NPC88097
Remote Similarity 0.5894 NPC15573
Remote Similarity 0.5894 NPC183662
Remote Similarity 0.5894 NPC217372
Remote Similarity 0.5893 NPC107077
Remote Similarity 0.5893 NPC223791
Remote Similarity 0.5891 NPC474383
Remote Similarity 0.589 NPC269203
Remote Similarity 0.589 NPC166209
Remote Similarity 0.589 NPC77241
Remote Similarity 0.589 NPC13456
Remote Similarity 0.5888 NPC281094
Remote Similarity 0.5885 NPC153980
Remote Similarity 0.5885 NPC470702
Remote Similarity 0.5885 NPC473218
Remote Similarity 0.5885 NPC6865
Remote Similarity 0.5885 NPC471193
Remote Similarity 0.5885 NPC471194
Remote Similarity 0.5882 NPC471943
Remote Similarity 0.5879 NPC299594
Remote Similarity 0.5875 NPC178664
Remote Similarity 0.5873 NPC125746
Remote Similarity 0.5864 NPC59084
Remote Similarity 0.5862 NPC155444
Remote Similarity 0.5862 NPC49217
Remote Similarity 0.5862 NPC56233
Remote Similarity 0.5859 NPC470703
Remote Similarity 0.5856 NPC88115
Remote Similarity 0.5854 NPC478030
Remote Similarity 0.5848 NPC476524
Remote Similarity 0.5844 NPC474195
Remote Similarity 0.5841 NPC72956
Remote Similarity 0.583 NPC471191
Remote Similarity 0.5829 NPC472294
Remote Similarity 0.5826 NPC475736
Remote Similarity 0.5826 NPC477714
Remote Similarity 0.5825 NPC252572
Remote Similarity 0.5822 NPC478158
Remote Similarity 0.5817 NPC28848

Drug Structure

External Identifiers

TTD   DNCL002927
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11949652
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  426.22
ALogP  -0.3943
MLogP  3
XLogP  2.598
HDA  7
HBD  1
Rotatable Bonds  6
TPSA  81.42
RO5 Violation  0