Drug Information

Drug ID:  NPD5639
Drug Name:  
Molecular Formula:  C23H28N4O2S
Canonical SMILES:  CCN1C(=S)N(C(=O)C1(C)C)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O
Standard InCHI:  InChI=1S/C23H28N4O2S/c1-4-26-22(30)27(21(29)23(26,2)3)19-7-5-17(6-8-19)24-13-15-25(16-14-24)18-9-11-20(28)12-10-18/h5-12,28H,4,13-16H2,1-3H3
Standard InCHIKey:  AHWDHLCCXRVAIC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5639

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 0.7548 NPC204156
Remote Similarity 0.6842 NPC471122
Remote Similarity 0.6824 NPC315257
Remote Similarity 0.6686 NPC471124
Remote Similarity 0.6667 NPC289776
Remote Similarity 0.6667 NPC133470
Remote Similarity 0.6667 NPC191863
Remote Similarity 0.6667 NPC257390
Remote Similarity 0.661 NPC33507
Remote Similarity 0.6593 NPC166169
Remote Similarity 0.659 NPC469428
Remote Similarity 0.6579 NPC472540
Remote Similarity 0.6579 NPC472539
Remote Similarity 0.6579 NPC470787
Remote Similarity 0.6545 NPC472542
Remote Similarity 0.6545 NPC472541
Remote Similarity 0.6507 NPC76327
Remote Similarity 0.6486 NPC302235
Remote Similarity 0.6477 NPC199737
Remote Similarity 0.6464 NPC470548
Remote Similarity 0.645 NPC146370
Remote Similarity 0.6433 NPC144691
Remote Similarity 0.6386 NPC47986
Remote Similarity 0.6384 NPC230942
Remote Similarity 0.6384 NPC315498
Remote Similarity 0.6378 NPC471436
Remote Similarity 0.6354 NPC85482
Remote Similarity 0.6319 NPC477185
Remote Similarity 0.6316 NPC473569
Remote Similarity 0.6304 NPC477187
Remote Similarity 0.6287 NPC476989
Remote Similarity 0.628 NPC184437
Remote Similarity 0.6264 NPC112336
Remote Similarity 0.6264 NPC474814
Remote Similarity 0.6264 NPC471648
Remote Similarity 0.6243 NPC233702
Remote Similarity 0.6237 NPC39822
Remote Similarity 0.6221 NPC254798
Remote Similarity 0.6207 NPC66936
Remote Similarity 0.6207 NPC70201
Remote Similarity 0.6199 NPC16188
Remote Similarity 0.6188 NPC472114
Remote Similarity 0.6188 NPC472115
Remote Similarity 0.6186 NPC198401
Remote Similarity 0.618 NPC276085
Remote Similarity 0.6167 NPC292143
Remote Similarity 0.6167 NPC139506
Remote Similarity 0.6167 NPC204867
Remote Similarity 0.6158 NPC150308
Remote Similarity 0.6136 NPC36168
Remote Similarity 0.6134 NPC470485
Remote Similarity 0.6131 NPC469560
Remote Similarity 0.6126 NPC21425
Remote Similarity 0.6114 NPC92803
Remote Similarity 0.6114 NPC470483
Remote Similarity 0.6108 NPC471123
Remote Similarity 0.61 NPC295548
Remote Similarity 0.61 NPC477179
Remote Similarity 0.6094 NPC18890
Remote Similarity 0.6093 NPC255721
Remote Similarity 0.6092 NPC473491
Remote Similarity 0.6087 NPC469671
Remote Similarity 0.6087 NPC126676
Remote Similarity 0.6085 NPC471785
Remote Similarity 0.607 NPC254850
Remote Similarity 0.607 NPC477178
Remote Similarity 0.607 NPC477180
Remote Similarity 0.607 NPC477181
Remote Similarity 0.6068 NPC74562
Remote Similarity 0.6068 NPC151781
Remote Similarity 0.6068 NPC316181
Remote Similarity 0.6067 NPC44836
Remote Similarity 0.6062 NPC5630
Remote Similarity 0.6062 NPC174629
Remote Similarity 0.6059 NPC270241
Remote Similarity 0.6059 NPC470301
Remote Similarity 0.6056 NPC68650
Remote Similarity 0.6053 NPC9336
Remote Similarity 0.605 NPC211813
Remote Similarity 0.6047 NPC260601
Remote Similarity 0.604 NPC225400
Remote Similarity 0.604 NPC477173
Remote Similarity 0.604 NPC477174
Remote Similarity 0.604 NPC470490
Remote Similarity 0.6034 NPC222029
Remote Similarity 0.603 NPC127178
Remote Similarity 0.6023 NPC202198
Remote Similarity 0.601 NPC470488
Remote Similarity 0.601 NPC471155
Remote Similarity 0.601 NPC472538
Remote Similarity 0.601 NPC477186
Remote Similarity 0.601 NPC270918
Remote Similarity 0.601 NPC470786
Remote Similarity 0.6 NPC219397
Remote Similarity 0.6 NPC204970
Remote Similarity 0.6 NPC120251
Remote Similarity 0.6 NPC231382
Remote Similarity 0.5989 NPC225857
Remote Similarity 0.5988 NPC91615
Remote Similarity 0.5988 NPC474473
Remote Similarity 0.598 NPC471950
Remote Similarity 0.598 NPC475259
Remote Similarity 0.598 NPC470491
Remote Similarity 0.598 NPC471945
Remote Similarity 0.5977 NPC9373
Remote Similarity 0.5976 NPC242159
Remote Similarity 0.5976 NPC313694
Remote Similarity 0.5971 NPC242923
Remote Similarity 0.5968 NPC475532
Remote Similarity 0.5968 NPC137627
Remote Similarity 0.5967 NPC25899
Remote Similarity 0.5967 NPC93653
Remote Similarity 0.5966 NPC473329
Remote Similarity 0.5965 NPC186284
Remote Similarity 0.5965 NPC22082
Remote Similarity 0.5964 NPC476687
Remote Similarity 0.5964 NPC476689
Remote Similarity 0.5964 NPC476685
Remote Similarity 0.5962 NPC222982
Remote Similarity 0.596 NPC20322
Remote Similarity 0.5955 NPC471132
Remote Similarity 0.5951 NPC471946
Remote Similarity 0.5951 NPC250476
Remote Similarity 0.5951 NPC471951
Remote Similarity 0.595 NPC249040
Remote Similarity 0.5946 NPC471778
Remote Similarity 0.5944 NPC244336
Remote Similarity 0.5941 NPC476475
Remote Similarity 0.5941 NPC476098
Remote Similarity 0.5936 NPC165285
Remote Similarity 0.5936 NPC279871
Remote Similarity 0.5935 NPC264782
Remote Similarity 0.5934 NPC476231
Remote Similarity 0.5933 NPC322064
Remote Similarity 0.5931 NPC53344
Remote Similarity 0.5931 NPC478075
Remote Similarity 0.5931 NPC316403
Remote Similarity 0.593 NPC476462
Remote Similarity 0.5928 NPC188104
Remote Similarity 0.5926 NPC474815
Remote Similarity 0.5922 NPC475359
Remote Similarity 0.5922 NPC191817
Remote Similarity 0.5915 NPC476950
Remote Similarity 0.5915 NPC218323
Remote Similarity 0.5915 NPC31097
Remote Similarity 0.5909 NPC109787
Remote Similarity 0.5909 NPC257142
Remote Similarity 0.5906 NPC315051
Remote Similarity 0.5897 NPC128582
Remote Similarity 0.5896 NPC272174
Remote Similarity 0.5895 NPC271792
Remote Similarity 0.5889 NPC326349
Remote Similarity 0.5889 NPC323336
Remote Similarity 0.5886 NPC31651
Remote Similarity 0.5882 NPC242269
Remote Similarity 0.5882 NPC471294
Remote Similarity 0.588 NPC186351
Remote Similarity 0.5871 NPC25897
Remote Similarity 0.5871 NPC138830
Remote Similarity 0.587 NPC471178
Remote Similarity 0.587 NPC70172
Remote Similarity 0.587 NPC471130
Remote Similarity 0.5869 NPC474896
Remote Similarity 0.5862 NPC200836
Remote Similarity 0.5862 NPC473804
Remote Similarity 0.5858 NPC473360
Remote Similarity 0.5855 NPC307396
Remote Similarity 0.5851 NPC17698
Remote Similarity 0.5849 NPC315804
Remote Similarity 0.5849 NPC313804
Remote Similarity 0.5847 NPC85651
Remote Similarity 0.5847 NPC59779
Remote Similarity 0.5847 NPC471177
Remote Similarity 0.5847 NPC88970
Remote Similarity 0.5847 NPC48192
Remote Similarity 0.5847 NPC124542
Remote Similarity 0.5843 NPC5194
Remote Similarity 0.5843 NPC261934
Remote Similarity 0.5843 NPC262166
Remote Similarity 0.5843 NPC56685
Remote Similarity 0.5842 NPC194671
Remote Similarity 0.5842 NPC269750
Remote Similarity 0.5838 NPC141957
Remote Similarity 0.5838 NPC107938
Remote Similarity 0.5838 NPC294516
Remote Similarity 0.5838 NPC328649
Remote Similarity 0.5838 NPC473004
Remote Similarity 0.5837 NPC471663
Remote Similarity 0.5837 NPC473006
Remote Similarity 0.5833 NPC475070
Remote Similarity 0.5833 NPC470484
Remote Similarity 0.5829 NPC125852
Remote Similarity 0.5829 NPC119569
Remote Similarity 0.5828 NPC307020
Remote Similarity 0.582 NPC471743
Remote Similarity 0.5814 NPC150712
Remote Similarity 0.5812 NPC298320
Remote Similarity 0.581 NPC284348
Remote Similarity 0.5806 NPC315388
Remote Similarity 0.5806 NPC280022

Drug Structure

External Identifiers

TTD   DNC001191
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   132150
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  424.19
ALogP  0.7072
MLogP  3.22
XLogP  4.022
HDA  5
HBD  1
Rotatable Bonds  8
TPSA  82.35
RO5 Violation  0