Drug Information

Drug ID:  NPD4645
Drug Name:  
Molecular Formula:  C21H27N3O3S2
Canonical SMILES:  CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CNS(=O)(=O)C)CC
Standard InCHI:  InChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3
Standard InCHIKey:  NAMOLZVVTPNNTE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4645

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 0.732 NPC268534
Intermediate Similarity 0.7255 NPC257490
Intermediate Similarity 0.7237 NPC226143
Intermediate Similarity 0.719 NPC279385
Intermediate Similarity 0.719 NPC179605
Intermediate Similarity 0.7143 NPC103292
Intermediate Similarity 0.7124 NPC177684
Intermediate Similarity 0.7124 NPC291962
Intermediate Similarity 0.7078 NPC161956
Intermediate Similarity 0.7078 NPC258531
Intermediate Similarity 0.7078 NPC112373
Intermediate Similarity 0.7044 NPC209389
Remote Similarity 0.6988 NPC471164
Remote Similarity 0.6964 NPC470822
Remote Similarity 0.6933 NPC316104
Remote Similarity 0.6933 NPC162417
Remote Similarity 0.6919 NPC470317
Remote Similarity 0.6915 NPC471741
Remote Similarity 0.6905 NPC478040
Remote Similarity 0.6899 NPC192533
Remote Similarity 0.679 NPC472245
Remote Similarity 0.6786 NPC2823
Remote Similarity 0.6772 NPC39818
Remote Similarity 0.6766 NPC83214
Remote Similarity 0.6765 NPC136002
Remote Similarity 0.6702 NPC313293
Remote Similarity 0.6646 NPC472244
Remote Similarity 0.6646 NPC470343
Remote Similarity 0.6628 NPC313850
Remote Similarity 0.6626 NPC150863
Remote Similarity 0.6625 NPC254698
Remote Similarity 0.6612 NPC472118
Remote Similarity 0.6588 NPC471574
Remote Similarity 0.6587 NPC300299
Remote Similarity 0.6585 NPC314431
Remote Similarity 0.6585 NPC280807
Remote Similarity 0.6576 NPC318183
Remote Similarity 0.6576 NPC292265
Remote Similarity 0.6556 NPC172170
Remote Similarity 0.655 NPC472241
Remote Similarity 0.6497 NPC117032
Remote Similarity 0.6485 NPC477432
Remote Similarity 0.6485 NPC194562
Remote Similarity 0.6471 NPC471743
Remote Similarity 0.644 NPC471742
Remote Similarity 0.6437 NPC472242
Remote Similarity 0.6433 NPC472243
Remote Similarity 0.641 NPC57051
Remote Similarity 0.6406 NPC133003
Remote Similarity 0.6369 NPC130655
Remote Similarity 0.6369 NPC295021
Remote Similarity 0.6359 NPC324091
Remote Similarity 0.6339 NPC293458
Remote Similarity 0.6337 NPC207554
Remote Similarity 0.6331 NPC253476
Remote Similarity 0.6328 NPC237649
Remote Similarity 0.6328 NPC300596
Remote Similarity 0.6308 NPC103119
Remote Similarity 0.6303 NPC322433
Remote Similarity 0.6294 NPC173295
Remote Similarity 0.6292 NPC144691
Remote Similarity 0.6292 NPC473329
Remote Similarity 0.6287 NPC187231
Remote Similarity 0.6264 NPC222029
Remote Similarity 0.6264 NPC61013
Remote Similarity 0.625 NPC469741
Remote Similarity 0.6237 NPC279527
Remote Similarity 0.6237 NPC214960
Remote Similarity 0.623 NPC475094
Remote Similarity 0.623 NPC276085
Remote Similarity 0.6228 NPC328590
Remote Similarity 0.6216 NPC113056
Remote Similarity 0.6216 NPC138293
Remote Similarity 0.6209 NPC167336
Remote Similarity 0.6207 NPC43477
Remote Similarity 0.6203 NPC224970
Remote Similarity 0.6203 NPC167724
Remote Similarity 0.6203 NPC223595
Remote Similarity 0.6196 NPC475915
Remote Similarity 0.6196 NPC248117
Remote Similarity 0.619 NPC473417
Remote Similarity 0.6185 NPC469560
Remote Similarity 0.6175 NPC123241
Remote Similarity 0.6168 NPC72473
Remote Similarity 0.6168 NPC307437
Remote Similarity 0.6168 NPC58827
Remote Similarity 0.6149 NPC130251
Remote Similarity 0.6142 NPC255909
Remote Similarity 0.6141 NPC474791
Remote Similarity 0.6141 NPC193410
Remote Similarity 0.6141 NPC36495
Remote Similarity 0.6129 NPC189116
Remote Similarity 0.6124 NPC478039
Remote Similarity 0.6122 NPC17273
Remote Similarity 0.6122 NPC141612
Remote Similarity 0.6122 NPC135601
Remote Similarity 0.6118 NPC40364
Remote Similarity 0.6118 NPC53044
Remote Similarity 0.6114 NPC470301
Remote Similarity 0.6108 NPC27904
Remote Similarity 0.6105 NPC252572
Remote Similarity 0.6102 NPC314186
Remote Similarity 0.6096 NPC115232
Remote Similarity 0.6089 NPC272483
Remote Similarity 0.6077 NPC314223
Remote Similarity 0.6075 NPC282339
Remote Similarity 0.6075 NPC99632
Remote Similarity 0.6071 NPC49184
Remote Similarity 0.6054 NPC154478
Remote Similarity 0.6051 NPC470205
Remote Similarity 0.6043 NPC271797
Remote Similarity 0.6043 NPC204867
Remote Similarity 0.6043 NPC328270
Remote Similarity 0.6043 NPC21174
Remote Similarity 0.6042 NPC151635
Remote Similarity 0.6039 NPC88115
Remote Similarity 0.6033 NPC84317
Remote Similarity 0.6032 NPC70949
Remote Similarity 0.6023 NPC301760
Remote Similarity 0.6023 NPC316202
Remote Similarity 0.6022 NPC93653
Remote Similarity 0.602 NPC21429
Remote Similarity 0.6011 NPC130797
Remote Similarity 0.601 NPC284775
Remote Similarity 0.6 NPC471943
Remote Similarity 0.599 NPC470548
Remote Similarity 0.599 NPC317701
Remote Similarity 0.5989 NPC66936
Remote Similarity 0.5979 NPC182131
Remote Similarity 0.5977 NPC471123
Remote Similarity 0.5975 NPC181390
Remote Similarity 0.597 NPC272458
Remote Similarity 0.5966 NPC315051
Remote Similarity 0.5965 NPC316746
Remote Similarity 0.5965 NPC126458
Remote Similarity 0.5961 NPC102592
Remote Similarity 0.5961 NPC79356
Remote Similarity 0.5959 NPC264482
Remote Similarity 0.5959 NPC203202
Remote Similarity 0.5942 NPC106757
Remote Similarity 0.5941 NPC326422
Remote Similarity 0.5939 NPC477003
Remote Similarity 0.5938 NPC242269
Remote Similarity 0.5938 NPC177261
Remote Similarity 0.5936 NPC309531
Remote Similarity 0.5936 NPC472102
Remote Similarity 0.593 NPC207428
Remote Similarity 0.5928 NPC14849
Remote Similarity 0.5926 NPC299582
Remote Similarity 0.5926 NPC471130
Remote Similarity 0.592 NPC476460
Remote Similarity 0.5918 NPC191415
Remote Similarity 0.5917 NPC252794
Remote Similarity 0.5914 NPC76982
Remote Similarity 0.5909 NPC291610
Remote Similarity 0.5907 NPC329338
Remote Similarity 0.5907 NPC469726
Remote Similarity 0.5907 NPC469529
Remote Similarity 0.5904 NPC88970
Remote Similarity 0.5894 NPC98864
Remote Similarity 0.5885 NPC355
Remote Similarity 0.5885 NPC473239
Remote Similarity 0.5877 NPC66699
Remote Similarity 0.5876 NPC475607
Remote Similarity 0.5872 NPC314098
Remote Similarity 0.5871 NPC128582
Remote Similarity 0.5871 NPC268966
Remote Similarity 0.5867 NPC73994
Remote Similarity 0.5866 NPC469537
Remote Similarity 0.5866 NPC314287
Remote Similarity 0.5864 NPC63047
Remote Similarity 0.5864 NPC475248
Remote Similarity 0.5862 NPC304203
Remote Similarity 0.5859 NPC97584
Remote Similarity 0.585 NPC14994
Remote Similarity 0.5848 NPC122235
Remote Similarity 0.5846 NPC186669
Remote Similarity 0.5846 NPC474081
Remote Similarity 0.5842 NPC71132
Remote Similarity 0.5838 NPC251391
Remote Similarity 0.5838 NPC478076
Remote Similarity 0.5833 NPC38262
Remote Similarity 0.5833 NPC294693
Remote Similarity 0.5833 NPC328877
Remote Similarity 0.5829 NPC175916
Remote Similarity 0.5829 NPC316141
Remote Similarity 0.5829 NPC113946
Remote Similarity 0.5825 NPC475594
Remote Similarity 0.5825 NPC248782
Remote Similarity 0.5825 NPC328611
Remote Similarity 0.5824 NPC119326
Remote Similarity 0.5821 NPC473666
Remote Similarity 0.582 NPC35510
Remote Similarity 0.582 NPC253667
Remote Similarity 0.582 NPC176983
Remote Similarity 0.582 NPC214106
Remote Similarity 0.5819 NPC319645
Remote Similarity 0.5816 NPC218594
Remote Similarity 0.5816 NPC6974
Remote Similarity 0.5816 NPC131450

Drug Structure

External Identifiers

TTD   DIB010946
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3035776
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  433.15
ALogP  -0.1744
MLogP  2.89
XLogP  3.001
HDA  6
HBD  2
Rotatable Bonds  12
TPSA  112.19
RO5 Violation  0