Drug Information

Drug ID:  NPD2892
Drug Name:  denibulin
Molecular Formula:  C18H19N5O3S
Canonical SMILES:  COC(=Nc1nc2c([nH]1)cc(cc2)Sc1ccc(cc1)NC(=O)[C@@H](N)C)O
Standard InCHI:  InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
Standard InCHIKey:  GAOHLWCIAJNSEE-JTQLQIEISA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2892

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
High Similarity 0.8621 NPC314557
High Similarity 0.8523 NPC315715
Intermediate Similarity 0.7929 NPC42483
Intermediate Similarity 0.7368 NPC216159
Intermediate Similarity 0.7151 NPC114209
Remote Similarity 0.6845 NPC469308
Remote Similarity 0.6667 NPC300238
Remote Similarity 0.6651 NPC71238
Remote Similarity 0.6558 NPC54981
Remote Similarity 0.6508 NPC120070
Remote Similarity 0.6404 NPC476341
Remote Similarity 0.6398 NPC204141
Remote Similarity 0.6388 NPC69843
Remote Similarity 0.6383 NPC282531
Remote Similarity 0.6378 NPC320863
Remote Similarity 0.6368 NPC16659
Remote Similarity 0.6347 NPC282247
Remote Similarity 0.634 NPC470203
Remote Similarity 0.6318 NPC265710
Remote Similarity 0.6316 NPC294693
Remote Similarity 0.6293 NPC94752
Remote Similarity 0.6289 NPC470204
Remote Similarity 0.6269 NPC299594
Remote Similarity 0.6269 NPC240088
Remote Similarity 0.6269 NPC473380
Remote Similarity 0.6267 NPC116555
Remote Similarity 0.625 NPC317054
Remote Similarity 0.6237 NPC474791
Remote Similarity 0.6228 NPC187145
Remote Similarity 0.6223 NPC470440
Remote Similarity 0.6204 NPC473376
Remote Similarity 0.6188 NPC238945
Remote Similarity 0.6188 NPC267811
Remote Similarity 0.6179 NPC272483
Remote Similarity 0.6158 NPC11126
Remote Similarity 0.6146 NPC469975
Remote Similarity 0.6143 NPC470732
Remote Similarity 0.6143 NPC470731
Remote Similarity 0.6142 NPC271734
Remote Similarity 0.6135 NPC17273
Remote Similarity 0.6135 NPC135601
Remote Similarity 0.6135 NPC141612
Remote Similarity 0.6129 NPC214827
Remote Similarity 0.6129 NPC314930
Remote Similarity 0.6127 NPC314281
Remote Similarity 0.6127 NPC40530
Remote Similarity 0.6127 NPC91179
Remote Similarity 0.6126 NPC54744
Remote Similarity 0.6124 NPC324091
Remote Similarity 0.6119 NPC161861
Remote Similarity 0.6118 NPC39092
Remote Similarity 0.6117 NPC228835
Remote Similarity 0.6111 NPC182507
Remote Similarity 0.6108 NPC125746
Remote Similarity 0.6096 NPC115611
Remote Similarity 0.6089 NPC75999
Remote Similarity 0.6082 NPC476297
Remote Similarity 0.6082 NPC476219
Remote Similarity 0.6081 NPC31385
Remote Similarity 0.6081 NPC75726
Remote Similarity 0.6081 NPC110602
Remote Similarity 0.608 NPC470509
Remote Similarity 0.6064 NPC197068
Remote Similarity 0.6061 NPC206148
Remote Similarity 0.6049 NPC88110
Remote Similarity 0.6045 NPC475024
Remote Similarity 0.6044 NPC79386
Remote Similarity 0.6042 NPC37548
Remote Similarity 0.6041 NPC122141
Remote Similarity 0.6039 NPC21429
Remote Similarity 0.6036 NPC320968
Remote Similarity 0.6032 NPC41982
Remote Similarity 0.6019 NPC210123
Remote Similarity 0.601 NPC133003
Remote Similarity 0.601 NPC148592
Remote Similarity 0.6 NPC213629
Remote Similarity 0.6 NPC49217
Remote Similarity 0.6 NPC470507
Remote Similarity 0.5991 NPC156003
Remote Similarity 0.599 NPC471609
Remote Similarity 0.599 NPC470205
Remote Similarity 0.599 NPC54214
Remote Similarity 0.5983 NPC171393
Remote Similarity 0.5983 NPC295452
Remote Similarity 0.5981 NPC102592
Remote Similarity 0.5981 NPC476527
Remote Similarity 0.5981 NPC79356
Remote Similarity 0.598 NPC247987
Remote Similarity 0.598 NPC8104
Remote Similarity 0.5979 NPC216713
Remote Similarity 0.5979 NPC88121
Remote Similarity 0.5972 NPC313421
Remote Similarity 0.5971 NPC469896
Remote Similarity 0.5968 NPC325252
Remote Similarity 0.5958 NPC316756
Remote Similarity 0.5957 NPC63279
Remote Similarity 0.5957 NPC64216
Remote Similarity 0.5954 NPC143156
Remote Similarity 0.5952 NPC17059
Remote Similarity 0.5951 NPC248454
Remote Similarity 0.5949 NPC200214
Remote Similarity 0.5948 NPC323244
Remote Similarity 0.5946 NPC478158
Remote Similarity 0.5943 NPC243716
Remote Similarity 0.5942 NPC307191
Remote Similarity 0.5941 NPC91895
Remote Similarity 0.5938 NPC6865
Remote Similarity 0.5938 NPC471603
Remote Similarity 0.5938 NPC153980
Remote Similarity 0.5933 NPC308931
Remote Similarity 0.5933 NPC99939
Remote Similarity 0.5932 NPC297642
Remote Similarity 0.5931 NPC19170
Remote Similarity 0.5926 NPC474389
Remote Similarity 0.5922 NPC219336
Remote Similarity 0.5918 NPC38736
Remote Similarity 0.5916 NPC242556
Remote Similarity 0.5913 NPC270834
Remote Similarity 0.5913 NPC163055
Remote Similarity 0.5909 NPC477420
Remote Similarity 0.5909 NPC477418
Remote Similarity 0.5907 NPC471957
Remote Similarity 0.5905 NPC63571
Remote Similarity 0.5904 NPC8590
Remote Similarity 0.5902 NPC151635
Remote Similarity 0.5902 NPC478030
Remote Similarity 0.5901 NPC66699
Remote Similarity 0.59 NPC476418
Remote Similarity 0.59 NPC271797
Remote Similarity 0.59 NPC21174
Remote Similarity 0.5893 NPC72956
Remote Similarity 0.589 NPC469716
Remote Similarity 0.5888 NPC474180
Remote Similarity 0.5888 NPC188821
Remote Similarity 0.5888 NPC285469
Remote Similarity 0.5885 NPC165495
Remote Similarity 0.5885 NPC314372
Remote Similarity 0.5882 NPC218268
Remote Similarity 0.5882 NPC471191
Remote Similarity 0.5877 NPC310633
Remote Similarity 0.5876 NPC187951
Remote Similarity 0.5876 NPC321911
Remote Similarity 0.5874 NPC15573
Remote Similarity 0.5874 NPC183662
Remote Similarity 0.5874 NPC217372
Remote Similarity 0.5867 NPC325903
Remote Similarity 0.5867 NPC471194
Remote Similarity 0.5867 NPC471193
Remote Similarity 0.5864 NPC317701
Remote Similarity 0.5864 NPC190296
Remote Similarity 0.5859 NPC147983
Remote Similarity 0.5859 NPC177996
Remote Similarity 0.5859 NPC471192
Remote Similarity 0.5857 NPC49051
Remote Similarity 0.5856 NPC273714
Remote Similarity 0.5856 NPC54420
Remote Similarity 0.5856 NPC175916
Remote Similarity 0.5855 NPC297862
Remote Similarity 0.5855 NPC143872
Remote Similarity 0.5853 NPC473640
Remote Similarity 0.585 NPC225018
Remote Similarity 0.585 NPC253687
Remote Similarity 0.5849 NPC321708
Remote Similarity 0.5849 NPC175474
Remote Similarity 0.5847 NPC328924
Remote Similarity 0.5847 NPC267078
Remote Similarity 0.5847 NPC935
Remote Similarity 0.5846 NPC24678
Remote Similarity 0.5846 NPC105818
Remote Similarity 0.5842 NPC284635
Remote Similarity 0.5838 NPC471458
Remote Similarity 0.5838 NPC475450
Remote Similarity 0.5833 NPC173344
Remote Similarity 0.5833 NPC6982
Remote Similarity 0.583 NPC470729
Remote Similarity 0.583 NPC477175
Remote Similarity 0.583 NPC470730
Remote Similarity 0.583 NPC477176
Remote Similarity 0.5829 NPC111566
Remote Similarity 0.5829 NPC474880
Remote Similarity 0.5829 NPC475990
Remote Similarity 0.5829 NPC92796
Remote Similarity 0.5829 NPC221786
Remote Similarity 0.5829 NPC135141
Remote Similarity 0.5829 NPC235684
Remote Similarity 0.5829 NPC198988
Remote Similarity 0.5826 NPC100321
Remote Similarity 0.5826 NPC293917
Remote Similarity 0.5826 NPC272174
Remote Similarity 0.5825 NPC469811
Remote Similarity 0.5825 NPC201380
Remote Similarity 0.5825 NPC179787
Remote Similarity 0.5824 NPC151779
Remote Similarity 0.5823 NPC474357
Remote Similarity 0.5822 NPC124636
Remote Similarity 0.5822 NPC242923
Remote Similarity 0.5821 NPC311276
Remote Similarity 0.5819 NPC476817
Remote Similarity 0.5815 NPC478157
Remote Similarity 0.5814 NPC19342

Drug Structure

External Identifiers

TTD   DIB001326
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  385.12
ALogP  -0.7488
MLogP  2.45
XLogP  3.505
HDA  8
HBD  4
Rotatable Bonds  11
TPSA  150.92
RO5 Violation  0