Drug Information

Drug ID:  NPD954
Drug Name:  11C-AZD-2184
Molecular Formula:  C13H11N3OS
Canonical SMILES:  [11CH3]N=c1ccc(c[nH]1)c1nc2c(s1)cc(cc2)O
Standard InCHI:  InChI=1S/C13H11N3OS/c1-14-12-5-2-8(7-15-12)13-16-10-4-3-9(17)6-11(10)18-13/h2-7,17H,1H3,(H,14,15)/i1-1
Standard InCHIKey:  FYTAUNFPOYWHBC-BJUDXGSMSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD954

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 0.8162 NPC188104
Intermediate Similarity 0.7594 NPC249662
Intermediate Similarity 0.7005 NPC238242
Remote Similarity 0.6982 NPC273714
Remote Similarity 0.6941 NPC151779
Remote Similarity 0.6939 NPC204717
Remote Similarity 0.6904 NPC314002
Remote Similarity 0.6888 NPC220765
Remote Similarity 0.6869 NPC171171
Remote Similarity 0.6856 NPC184964
Remote Similarity 0.6847 NPC242209
Remote Similarity 0.6821 NPC72980
Remote Similarity 0.6811 NPC161108
Remote Similarity 0.6773 NPC153467
Remote Similarity 0.6754 NPC39092
Remote Similarity 0.67 NPC99666
Remote Similarity 0.6667 NPC287895
Remote Similarity 0.665 NPC88363
Remote Similarity 0.6648 NPC320863
Remote Similarity 0.6599 NPC96890
Remote Similarity 0.659 NPC69277
Remote Similarity 0.6584 NPC46580
Remote Similarity 0.657 NPC77555
Remote Similarity 0.6553 NPC276517
Remote Similarity 0.655 NPC176127
Remote Similarity 0.6533 NPC222592
Remote Similarity 0.6533 NPC168486
Remote Similarity 0.6531 NPC474409
Remote Similarity 0.649 NPC156704
Remote Similarity 0.6474 NPC141353
Remote Similarity 0.6465 NPC476116
Remote Similarity 0.6458 NPC25899
Remote Similarity 0.6458 NPC131718
Remote Similarity 0.6456 NPC324149
Remote Similarity 0.6455 NPC36168
Remote Similarity 0.6425 NPC307963
Remote Similarity 0.6398 NPC315491
Remote Similarity 0.6398 NPC249040
Remote Similarity 0.6398 NPC45459
Remote Similarity 0.6394 NPC326634
Remote Similarity 0.639 NPC296527
Remote Similarity 0.639 NPC128751
Remote Similarity 0.639 NPC246700
Remote Similarity 0.6385 NPC476098
Remote Similarity 0.6376 NPC128084
Remote Similarity 0.6368 NPC164228
Remote Similarity 0.6364 NPC222018
Remote Similarity 0.6364 NPC251090
Remote Similarity 0.6364 NPC41982
Remote Similarity 0.6359 NPC106833
Remote Similarity 0.6359 NPC76748
Remote Similarity 0.6359 NPC134079
Remote Similarity 0.6359 NPC469497
Remote Similarity 0.6355 NPC475070
Remote Similarity 0.635 NPC248454
Remote Similarity 0.6349 NPC148592
Remote Similarity 0.6341 NPC74382
Remote Similarity 0.6341 NPC206251
Remote Similarity 0.634 NPC48192
Remote Similarity 0.6329 NPC92111
Remote Similarity 0.6324 NPC60553
Remote Similarity 0.6321 NPC213308
Remote Similarity 0.6318 NPC42979
Remote Similarity 0.6311 NPC32771
Remote Similarity 0.6308 NPC102423
Remote Similarity 0.6305 NPC212535
Remote Similarity 0.6303 NPC306376
Remote Similarity 0.63 NPC224764
Remote Similarity 0.6294 NPC278874
Remote Similarity 0.6283 NPC245348
Remote Similarity 0.6278 NPC255110
Remote Similarity 0.6275 NPC84478
Remote Similarity 0.6256 NPC473814
Remote Similarity 0.6256 NPC78767
Remote Similarity 0.6244 NPC94943
Remote Similarity 0.6239 NPC80596
Remote Similarity 0.6239 NPC130570
Remote Similarity 0.6238 NPC93390
Remote Similarity 0.6233 NPC143325
Remote Similarity 0.6232 NPC224327
Remote Similarity 0.6231 NPC476686
Remote Similarity 0.6231 NPC476688
Remote Similarity 0.6231 NPC105758
Remote Similarity 0.6225 NPC163055
Remote Similarity 0.6221 NPC270918
Remote Similarity 0.6207 NPC475635
Remote Similarity 0.62 NPC313791
Remote Similarity 0.62 NPC259545
Remote Similarity 0.6199 NPC266931
Remote Similarity 0.6197 NPC476167
Remote Similarity 0.6195 NPC190007
Remote Similarity 0.619 NPC473821
Remote Similarity 0.619 NPC106937
Remote Similarity 0.6186 NPC211813
Remote Similarity 0.6184 NPC60006
Remote Similarity 0.6181 NPC473764
Remote Similarity 0.6181 NPC314940
Remote Similarity 0.6179 NPC153042
Remote Similarity 0.6179 NPC74153
Remote Similarity 0.6176 NPC144114
Remote Similarity 0.6168 NPC121772
Remote Similarity 0.6158 NPC232340
Remote Similarity 0.6154 NPC472289
Remote Similarity 0.6154 NPC471603
Remote Similarity 0.615 NPC192315
Remote Similarity 0.6147 NPC88008
Remote Similarity 0.6146 NPC216713
Remote Similarity 0.6142 NPC476118
Remote Similarity 0.6136 NPC5145
Remote Similarity 0.6126 NPC37548
Remote Similarity 0.6126 NPC477610
Remote Similarity 0.6119 NPC476465
Remote Similarity 0.6119 NPC34508
Remote Similarity 0.6119 NPC471294
Remote Similarity 0.6119 NPC208060
Remote Similarity 0.6117 NPC470394
Remote Similarity 0.6117 NPC470403
Remote Similarity 0.6117 NPC470404
Remote Similarity 0.6108 NPC125746
Remote Similarity 0.6105 NPC220523
Remote Similarity 0.6103 NPC212742
Remote Similarity 0.6101 NPC477113
Remote Similarity 0.61 NPC164664
Remote Similarity 0.6098 NPC161887
Remote Similarity 0.6098 NPC477891
Remote Similarity 0.6093 NPC176538
Remote Similarity 0.6091 NPC315214
Remote Similarity 0.6091 NPC47298
Remote Similarity 0.6091 NPC471177
Remote Similarity 0.6091 NPC282231
Remote Similarity 0.6091 NPC124542
Remote Similarity 0.6091 NPC177404
Remote Similarity 0.6091 NPC59779
Remote Similarity 0.6091 NPC224632
Remote Similarity 0.6087 NPC49051
Remote Similarity 0.6083 NPC223427
Remote Similarity 0.6081 NPC316981
Remote Similarity 0.6073 NPC471957
Remote Similarity 0.6061 NPC159319
Remote Similarity 0.6061 NPC32028
Remote Similarity 0.6056 NPC13880
Remote Similarity 0.6055 NPC470500
Remote Similarity 0.6053 NPC470395
Remote Similarity 0.6053 NPC220851
Remote Similarity 0.6053 NPC159856
Remote Similarity 0.605 NPC44161
Remote Similarity 0.6045 NPC171787
Remote Similarity 0.6045 NPC477111
Remote Similarity 0.6044 NPC476041
Remote Similarity 0.6044 NPC304926
Remote Similarity 0.6041 NPC120798
Remote Similarity 0.6041 NPC279918
Remote Similarity 0.6037 NPC135887
Remote Similarity 0.6037 NPC199277
Remote Similarity 0.6031 NPC25008
Remote Similarity 0.6031 NPC469786
Remote Similarity 0.6031 NPC259644
Remote Similarity 0.6031 NPC469763
Remote Similarity 0.6031 NPC469760
Remote Similarity 0.6031 NPC469765
Remote Similarity 0.6031 NPC73952
Remote Similarity 0.603 NPC471178
Remote Similarity 0.6026 NPC470889
Remote Similarity 0.6021 NPC161292
Remote Similarity 0.6019 NPC329793
Remote Similarity 0.6018 NPC477609
Remote Similarity 0.601 NPC105818
Remote Similarity 0.601 NPC79911
Remote Similarity 0.601 NPC24678
Remote Similarity 0.6009 NPC216221
Remote Similarity 0.6009 NPC219087
Remote Similarity 0.6009 NPC473317
Remote Similarity 0.6009 NPC200836
Remote Similarity 0.6 NPC469928
Remote Similarity 0.6 NPC474561
Remote Similarity 0.6 NPC230805
Remote Similarity 0.6 NPC49217
Remote Similarity 0.6 NPC211572
Remote Similarity 0.6 NPC80597
Remote Similarity 0.6 NPC75540
Remote Similarity 0.6 NPC270009
Remote Similarity 0.6 NPC38736
Remote Similarity 0.6 NPC212376
Remote Similarity 0.6 NPC70922
Remote Similarity 0.6 NPC49954
Remote Similarity 0.6 NPC242556
Remote Similarity 0.6 NPC470507
Remote Similarity 0.599 NPC257142
Remote Similarity 0.599 NPC252590
Remote Similarity 0.599 NPC230869
Remote Similarity 0.599 NPC470498
Remote Similarity 0.5983 NPC478141
Remote Similarity 0.598 NPC162268
Remote Similarity 0.598 NPC311276
Remote Similarity 0.5973 NPC469727
Remote Similarity 0.5972 NPC18487
Remote Similarity 0.5969 NPC314372
Remote Similarity 0.5969 NPC285469
Remote Similarity 0.5965 NPC276657
Remote Similarity 0.5965 NPC77022

Drug Structure

External Identifiers

TTD   DIB001795
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  257.06
ALogP  -0.468
MLogP  2.34
XLogP  1.965
HDA  3
HBD  2
Rotatable Bonds  3
TPSA  85.75
RO5 Violation  0