Drug Information

Drug ID:  NPD1318
Drug Name:  Ssr180711
Molecular Formula:  C14H17BrN2O2
Canonical SMILES:  Brc1ccc(cc1)OC(=O)N1CCN2CCC1CC2
Standard InCHI:  InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2
Standard InCHIKey:  RXLOZRCLQMJJLC-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1318

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 0.7143 NPC195902
Intermediate Similarity 0.7 NPC280736
Remote Similarity 0.6853 NPC70485
Remote Similarity 0.6667 NPC95977
Remote Similarity 0.6667 NPC296085
Remote Similarity 0.6623 NPC308571
Remote Similarity 0.66 NPC470709
Remote Similarity 0.6558 NPC71629
Remote Similarity 0.6533 NPC40321
Remote Similarity 0.6512 NPC319933
Remote Similarity 0.651 NPC470249
Remote Similarity 0.6503 NPC110131
Remote Similarity 0.6457 NPC313918
Remote Similarity 0.6443 NPC235633
Remote Similarity 0.6424 NPC128877
Remote Similarity 0.6376 NPC167096
Remote Similarity 0.6364 NPC142803
Remote Similarity 0.6345 NPC218323
Remote Similarity 0.6333 NPC205178
Remote Similarity 0.6333 NPC73883
Remote Similarity 0.6333 NPC470471
Remote Similarity 0.6333 NPC196609
Remote Similarity 0.6333 NPC251454
Remote Similarity 0.6333 NPC255817
Remote Similarity 0.6333 NPC230698
Remote Similarity 0.6333 NPC136330
Remote Similarity 0.6333 NPC180647
Remote Similarity 0.6333 NPC277042
Remote Similarity 0.6327 NPC474087
Remote Similarity 0.6316 NPC470250
Remote Similarity 0.6299 NPC470247
Remote Similarity 0.6291 NPC470248
Remote Similarity 0.6291 NPC99078
Remote Similarity 0.6282 NPC189908
Remote Similarity 0.6259 NPC283079
Remote Similarity 0.625 NPC220923
Remote Similarity 0.625 NPC252107
Remote Similarity 0.625 NPC470470
Remote Similarity 0.625 NPC225745
Remote Similarity 0.625 NPC470707
Remote Similarity 0.6215 NPC248822
Remote Similarity 0.6188 NPC47672
Remote Similarity 0.6187 NPC162294
Remote Similarity 0.6178 NPC9373
Remote Similarity 0.6154 NPC135349
Remote Similarity 0.6154 NPC470472
Remote Similarity 0.6129 NPC474128
Remote Similarity 0.6125 NPC258222
Remote Similarity 0.6115 NPC221301
Remote Similarity 0.6107 NPC135173
Remote Similarity 0.6104 NPC231572
Remote Similarity 0.6096 NPC272463
Remote Similarity 0.6093 NPC266425
Remote Similarity 0.6084 NPC321133
Remote Similarity 0.6074 NPC233926
Remote Similarity 0.6067 NPC257390
Remote Similarity 0.6054 NPC124776
Remote Similarity 0.6053 NPC29650
Remote Similarity 0.6029 NPC97811
Remote Similarity 0.6028 NPC264379
Remote Similarity 0.6026 NPC318862
Remote Similarity 0.6016 NPC319826
Remote Similarity 0.6016 NPC23837
Remote Similarity 0.6016 NPC125306
Remote Similarity 0.6014 NPC269340
Remote Similarity 0.6013 NPC138365
Remote Similarity 0.6 NPC124576
Remote Similarity 0.6 NPC196026
Remote Similarity 0.6 NPC200555
Remote Similarity 0.6 NPC324081
Remote Similarity 0.5988 NPC469711
Remote Similarity 0.5987 NPC325568
Remote Similarity 0.5963 NPC76412
Remote Similarity 0.5955 NPC80337
Remote Similarity 0.5949 NPC78530
Remote Similarity 0.5948 NPC303993
Remote Similarity 0.5948 NPC94280
Remote Similarity 0.5948 NPC45783
Remote Similarity 0.5948 NPC103947
Remote Similarity 0.5948 NPC159150
Remote Similarity 0.5948 NPC193673
Remote Similarity 0.5948 NPC328419
Remote Similarity 0.5946 NPC473450
Remote Similarity 0.5944 NPC191194
Remote Similarity 0.5944 NPC71186
Remote Similarity 0.5935 NPC28641
Remote Similarity 0.5935 NPC194359
Remote Similarity 0.5929 NPC26524
Remote Similarity 0.5926 NPC109968
Remote Similarity 0.5926 NPC42383
Remote Similarity 0.5921 NPC217574
Remote Similarity 0.5921 NPC118419
Remote Similarity 0.5918 NPC217277
Remote Similarity 0.5909 NPC307039
Remote Similarity 0.5909 NPC96406
Remote Similarity 0.5906 NPC477255
Remote Similarity 0.5903 NPC44270
Remote Similarity 0.5903 NPC86007
Remote Similarity 0.5899 NPC21890
Remote Similarity 0.5894 NPC160193
Remote Similarity 0.5889 NPC230539
Remote Similarity 0.5879 NPC156311
Remote Similarity 0.5874 NPC323948
Remote Similarity 0.5873 NPC206876
Remote Similarity 0.5871 NPC307682
Remote Similarity 0.5871 NPC137172
Remote Similarity 0.5871 NPC469808
Remote Similarity 0.5871 NPC145446
Remote Similarity 0.5867 NPC172403
Remote Similarity 0.5865 NPC107101
Remote Similarity 0.586 NPC314682
Remote Similarity 0.5843 NPC319320
Remote Similarity 0.5843 NPC287757
Remote Similarity 0.5839 NPC186469
Remote Similarity 0.5833 NPC104124
Remote Similarity 0.5833 NPC95366
Remote Similarity 0.5833 NPC213471
Remote Similarity 0.5833 NPC248505
Remote Similarity 0.5833 NPC476475
Remote Similarity 0.5824 NPC64066
Remote Similarity 0.5824 NPC102245
Remote Similarity 0.5823 NPC213206
Remote Similarity 0.5823 NPC474915
Remote Similarity 0.5823 NPC188163
Remote Similarity 0.5823 NPC328750
Remote Similarity 0.5822 NPC153580
Remote Similarity 0.5822 NPC196371
Remote Similarity 0.5822 NPC47769
Remote Similarity 0.5822 NPC226737
Remote Similarity 0.5822 NPC299939
Remote Similarity 0.5822 NPC170824
Remote Similarity 0.5821 NPC307425
Remote Similarity 0.5809 NPC473393
Remote Similarity 0.5806 NPC13826
Remote Similarity 0.5806 NPC11147
Remote Similarity 0.5806 NPC209195
Remote Similarity 0.5799 NPC472923
Remote Similarity 0.5797 NPC146530
Remote Similarity 0.5793 NPC43275
Remote Similarity 0.5789 NPC132725
Remote Similarity 0.5786 NPC166837
Remote Similarity 0.5782 NPC235166
Remote Similarity 0.5781 NPC302546
Remote Similarity 0.5779 NPC243404
Remote Similarity 0.5769 NPC416184
Remote Similarity 0.5766 NPC41594
Remote Similarity 0.5762 NPC78061
Remote Similarity 0.5762 NPC122359
Remote Similarity 0.5762 NPC159987
Remote Similarity 0.5753 NPC63317
Remote Similarity 0.5753 NPC263835
Remote Similarity 0.5753 NPC41801
Remote Similarity 0.5753 NPC41232
Remote Similarity 0.5743 NPC97157
Remote Similarity 0.5743 NPC25134
Remote Similarity 0.5743 NPC298486
Remote Similarity 0.5743 NPC159866
Remote Similarity 0.5743 NPC64130
Remote Similarity 0.5743 NPC295879
Remote Similarity 0.5743 NPC175520
Remote Similarity 0.5742 NPC274441
Remote Similarity 0.5736 NPC318429
Remote Similarity 0.5735 NPC283546
Remote Similarity 0.5735 NPC109637
Remote Similarity 0.5734 NPC303370
Remote Similarity 0.5733 NPC141739
Remote Similarity 0.5733 NPC136112
Remote Similarity 0.5733 NPC320242
Remote Similarity 0.5732 NPC214036
Remote Similarity 0.5732 NPC253429
Remote Similarity 0.5732 NPC193528
Remote Similarity 0.5732 NPC113236
Remote Similarity 0.5732 NPC474673
Remote Similarity 0.5731 NPC473502
Remote Similarity 0.5723 NPC471073
Remote Similarity 0.5723 NPC204546
Remote Similarity 0.5723 NPC470925
Remote Similarity 0.5723 NPC270811
Remote Similarity 0.5714 NPC470392
Remote Similarity 0.5714 NPC274732
Remote Similarity 0.5705 NPC328267
Remote Similarity 0.5704 NPC59387
Remote Similarity 0.5704 NPC264782
Remote Similarity 0.5703 NPC157213
Remote Similarity 0.5703 NPC47422
Remote Similarity 0.5698 NPC186617
Remote Similarity 0.5698 NPC477254
Remote Similarity 0.5695 NPC475361
Remote Similarity 0.5694 NPC258992
Remote Similarity 0.5693 NPC139891
Remote Similarity 0.5693 NPC473855
Remote Similarity 0.5689 NPC471649
Remote Similarity 0.5689 NPC470708
Remote Similarity 0.5687 NPC266741
Remote Similarity 0.5686 NPC474091
Remote Similarity 0.5686 NPC470706
Remote Similarity 0.5683 NPC309982
Remote Similarity 0.5682 NPC143450
Remote Similarity 0.5679 NPC185838
Remote Similarity 0.5679 NPC469978

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  324.05
ALogP  0.238
MLogP  2.45
XLogP  2.975
HDA  3
HBD  0
Rotatable Bonds  4
TPSA  32.78
RO5 Violation  0