Drug Information

Drug ID:  NPD4742
Drug Name:  Acotiamide
Molecular Formula:  C21H30N4O5S
Canonical SMILES:  COc1cc(O)c(cc1OC)C(=Nc1scc(n1)C(=NCCN(C(C)C)C(C)C)O)O
Standard InCHI:  InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)
Standard InCHIKey:  TWHZNAUBXFZMCA-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4742

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 0.6725 NPC46970
Remote Similarity 0.6712 NPC475350
Remote Similarity 0.6712 NPC145178
Remote Similarity 0.6712 NPC14877
Remote Similarity 0.6667 NPC136924
Remote Similarity 0.6622 NPC251036
Remote Similarity 0.6581 NPC237978
Remote Similarity 0.6569 NPC24990
Remote Similarity 0.6524 NPC35761
Remote Similarity 0.6441 NPC476997
Remote Similarity 0.6441 NPC476994
Remote Similarity 0.6414 NPC476998
Remote Similarity 0.6414 NPC476996
Remote Similarity 0.6398 NPC249662
Remote Similarity 0.6352 NPC54066
Remote Similarity 0.6311 NPC257511
Remote Similarity 0.6267 NPC75498
Remote Similarity 0.626 NPC477796
Remote Similarity 0.626 NPC477805
Remote Similarity 0.626 NPC477795
Remote Similarity 0.626 NPC477806
Remote Similarity 0.6255 NPC476995
Remote Similarity 0.6239 NPC210256
Remote Similarity 0.6226 NPC161242
Remote Similarity 0.6226 NPC228040
Remote Similarity 0.622 NPC476103
Remote Similarity 0.6199 NPC471563
Remote Similarity 0.6173 NPC477838
Remote Similarity 0.6173 NPC477837
Remote Similarity 0.617 NPC308906
Remote Similarity 0.6168 NPC263485
Remote Similarity 0.6168 NPC25316
Remote Similarity 0.6168 NPC229160
Remote Similarity 0.6164 NPC122427
Remote Similarity 0.6164 NPC329961
Remote Similarity 0.6158 NPC474560
Remote Similarity 0.615 NPC476080
Remote Similarity 0.615 NPC475534
Remote Similarity 0.6122 NPC296898
Remote Similarity 0.6121 NPC475330
Remote Similarity 0.6116 NPC127085
Remote Similarity 0.6093 NPC174652
Remote Similarity 0.6085 NPC12100
Remote Similarity 0.6079 NPC66815
Remote Similarity 0.6077 NPC247251
Remote Similarity 0.6076 NPC174049
Remote Similarity 0.6059 NPC473822
Remote Similarity 0.6054 NPC280638
Remote Similarity 0.6049 NPC201508
Remote Similarity 0.6049 NPC476999
Remote Similarity 0.6036 NPC165538
Remote Similarity 0.6026 NPC474594
Remote Similarity 0.6025 NPC475196
Remote Similarity 0.6025 NPC122463
Remote Similarity 0.601 NPC235628
Remote Similarity 0.6 NPC127402
Remote Similarity 0.6 NPC474051
Remote Similarity 0.6 NPC96584
Remote Similarity 0.6 NPC255800
Remote Similarity 0.599 NPC150670
Remote Similarity 0.5984 NPC217554
Remote Similarity 0.5976 NPC284141
Remote Similarity 0.5959 NPC58164
Remote Similarity 0.5959 NPC10225
Remote Similarity 0.5957 NPC137929
Remote Similarity 0.5957 NPC164374
Remote Similarity 0.595 NPC200888
Remote Similarity 0.5947 NPC183446
Remote Similarity 0.5946 NPC41982
Remote Similarity 0.5946 NPC29531
Remote Similarity 0.5942 NPC475557
Remote Similarity 0.594 NPC242923
Remote Similarity 0.5935 NPC470889
Remote Similarity 0.5929 NPC224928
Remote Similarity 0.5928 NPC192687
Remote Similarity 0.5928 NPC214860
Remote Similarity 0.5928 NPC299221
Remote Similarity 0.5928 NPC224157
Remote Similarity 0.5928 NPC234488
Remote Similarity 0.5928 NPC311680
Remote Similarity 0.5928 NPC51840
Remote Similarity 0.5924 NPC179250
Remote Similarity 0.5924 NPC50380
Remote Similarity 0.5915 NPC203168
Remote Similarity 0.5913 NPC107602
Remote Similarity 0.5909 NPC96016
Remote Similarity 0.5909 NPC197166
Remote Similarity 0.5905 NPC474595
Remote Similarity 0.5905 NPC329837
Remote Similarity 0.5904 NPC11408
Remote Similarity 0.59 NPC148409
Remote Similarity 0.5897 NPC219664
Remote Similarity 0.5882 NPC61350
Remote Similarity 0.5879 NPC299583
Remote Similarity 0.5876 NPC45824
Remote Similarity 0.5876 NPC190144
Remote Similarity 0.5873 NPC285289
Remote Similarity 0.5867 NPC6451
Remote Similarity 0.5855 NPC186898
Remote Similarity 0.5854 NPC160666
Remote Similarity 0.5851 NPC17305
Remote Similarity 0.585 NPC9068
Remote Similarity 0.585 NPC6369
Remote Similarity 0.585 NPC30951
Remote Similarity 0.5848 NPC469390
Remote Similarity 0.5846 NPC129897
Remote Similarity 0.5842 NPC270326
Remote Similarity 0.5841 NPC85381
Remote Similarity 0.5841 NPC329717
Remote Similarity 0.5837 NPC16249
Remote Similarity 0.5833 NPC265483
Remote Similarity 0.5833 NPC82483
Remote Similarity 0.5833 NPC299584
Remote Similarity 0.5833 NPC105925
Remote Similarity 0.5829 NPC312770
Remote Similarity 0.5829 NPC254610
Remote Similarity 0.5829 NPC160607
Remote Similarity 0.5829 NPC14600
Remote Similarity 0.5829 NPC204848
Remote Similarity 0.5829 NPC41473
Remote Similarity 0.5826 NPC280272
Remote Similarity 0.5825 NPC266691
Remote Similarity 0.5823 NPC266931
Remote Similarity 0.5822 NPC318805
Remote Similarity 0.5822 NPC41122
Remote Similarity 0.5821 NPC160283
Remote Similarity 0.5821 NPC254759
Remote Similarity 0.5821 NPC284464
Remote Similarity 0.5821 NPC27495
Remote Similarity 0.582 NPC472067
Remote Similarity 0.582 NPC472066
Remote Similarity 0.582 NPC472031
Remote Similarity 0.5816 NPC12275
Remote Similarity 0.5816 NPC45715
Remote Similarity 0.5816 NPC474356
Remote Similarity 0.5816 NPC232275
Remote Similarity 0.5813 NPC469792
Remote Similarity 0.5804 NPC472068
Remote Similarity 0.5803 NPC44748
Remote Similarity 0.5803 NPC28730
Remote Similarity 0.5803 NPC223136
Remote Similarity 0.5803 NPC214406
Remote Similarity 0.5803 NPC78974
Remote Similarity 0.5803 NPC112596
Remote Similarity 0.5803 NPC18924
Remote Similarity 0.5803 NPC103823
Remote Similarity 0.5802 NPC66678
Remote Similarity 0.5802 NPC202839
Remote Similarity 0.5799 NPC168486
Remote Similarity 0.5799 NPC222592
Remote Similarity 0.5792 NPC247291
Remote Similarity 0.5792 NPC467439
Remote Similarity 0.5792 NPC311530
Remote Similarity 0.5789 NPC75713
Remote Similarity 0.5789 NPC469858
Remote Similarity 0.5787 NPC182257
Remote Similarity 0.5785 NPC238242
Remote Similarity 0.5784 NPC110337
Remote Similarity 0.5782 NPC206736
Remote Similarity 0.5782 NPC195766
Remote Similarity 0.5781 NPC112206
Remote Similarity 0.5781 NPC202605
Remote Similarity 0.578 NPC152680
Remote Similarity 0.578 NPC190783
Remote Similarity 0.578 NPC232386
Remote Similarity 0.5779 NPC472337
Remote Similarity 0.5779 NPC111655
Remote Similarity 0.5779 NPC134968
Remote Similarity 0.5779 NPC195022
Remote Similarity 0.5776 NPC469440
Remote Similarity 0.5773 NPC74817
Remote Similarity 0.5773 NPC329816
Remote Similarity 0.5773 NPC216836
Remote Similarity 0.5773 NPC82679
Remote Similarity 0.5773 NPC169474
Remote Similarity 0.5773 NPC282000
Remote Similarity 0.5773 NPC246620
Remote Similarity 0.5773 NPC236791
Remote Similarity 0.5773 NPC324112
Remote Similarity 0.5773 NPC293054
Remote Similarity 0.5773 NPC124452
Remote Similarity 0.5773 NPC159968
Remote Similarity 0.5771 NPC292882
Remote Similarity 0.5767 NPC90984
Remote Similarity 0.5765 NPC114102
Remote Similarity 0.5764 NPC107161
Remote Similarity 0.576 NPC312872
Remote Similarity 0.5759 NPC135414
Remote Similarity 0.5759 NPC246967
Remote Similarity 0.5758 NPC471391
Remote Similarity 0.5758 NPC471390
Remote Similarity 0.5756 NPC473934
Remote Similarity 0.5755 NPC186595
Remote Similarity 0.5755 NPC329640
Remote Similarity 0.5751 NPC60885
Remote Similarity 0.5751 NPC234400
Remote Similarity 0.575 NPC205442
Remote Similarity 0.575 NPC193528
Remote Similarity 0.575 NPC472336
Remote Similarity 0.575 NPC173660

Drug Structure

External Identifiers

TTD   DNAP001707
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5282338
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  450.19
ALogP  -0.2199
MLogP  2.67
XLogP  2.876
HDA  6
HBD  3
Rotatable Bonds  19
TPSA  148.24
RO5 Violation  0