Drug Information

Drug ID:  NPD6524
Drug Name:  
Molecular Formula:  C26H27FN4O2
Canonical SMILES:  Fc1cccc(c1)N1CN=C(C21CCN(CC2)CCN=C(c1ccc2c(c1)cccc2)O)O
Standard InCHI:  InChI=1S/C26H27FN4O2/c27-22-6-3-7-23(17-22)31-18-29-25(33)26(31)10-13-30(14-11-26)15-12-28-24(32)21-9-8-19-4-1-2-5-20(19)16-21/h1-9,16-17H,10-15,18H2,(H,28,32)(H,29,33)
Standard InCHIKey:  MSTXJJGAXXJCBY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6524

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 0.7325 NPC184437
Intermediate Similarity 0.7219 NPC315257
Intermediate Similarity 0.7006 NPC254798
Remote Similarity 0.6983 NPC471743
Remote Similarity 0.6981 NPC476685
Remote Similarity 0.6981 NPC476689
Remote Similarity 0.6981 NPC476687
Remote Similarity 0.6954 NPC476231
Remote Similarity 0.6914 NPC476118
Remote Similarity 0.6776 NPC147957
Remote Similarity 0.6722 NPC158129
Remote Similarity 0.6703 NPC203754
Remote Similarity 0.6703 NPC150048
Remote Similarity 0.6702 NPC195314
Remote Similarity 0.6685 NPC471294
Remote Similarity 0.6648 NPC471122
Remote Similarity 0.6635 NPC313884
Remote Similarity 0.6635 NPC98371
Remote Similarity 0.6625 NPC476950
Remote Similarity 0.6607 NPC470090
Remote Similarity 0.6587 NPC243162
Remote Similarity 0.658 NPC470787
Remote Similarity 0.658 NPC472540
Remote Similarity 0.658 NPC472539
Remote Similarity 0.6578 NPC472294
Remote Similarity 0.6573 NPC133470
Remote Similarity 0.6573 NPC191863
Remote Similarity 0.6573 NPC85651
Remote Similarity 0.6573 NPC289776
Remote Similarity 0.6561 NPC254762
Remote Similarity 0.6559 NPC477891
Remote Similarity 0.6556 NPC98187
Remote Similarity 0.6546 NPC472542
Remote Similarity 0.6546 NPC472541
Remote Similarity 0.6522 NPC134586
Remote Similarity 0.6516 NPC192209
Remote Similarity 0.6508 NPC276674
Remote Similarity 0.6508 NPC33902
Remote Similarity 0.65 NPC471124
Remote Similarity 0.6492 NPC471196
Remote Similarity 0.6492 NPC471195
Remote Similarity 0.6486 NPC211997
Remote Similarity 0.6467 NPC470548
Remote Similarity 0.6464 NPC278887
Remote Similarity 0.6464 NPC472115
Remote Similarity 0.6464 NPC472114
Remote Similarity 0.6455 NPC476319
Remote Similarity 0.6452 NPC232340
Remote Similarity 0.6444 NPC159319
Remote Similarity 0.6442 NPC9856
Remote Similarity 0.6442 NPC226662
Remote Similarity 0.6441 NPC477156
Remote Similarity 0.6441 NPC477157
Remote Similarity 0.6437 NPC288445
Remote Similarity 0.6436 NPC133306
Remote Similarity 0.6415 NPC109151
Remote Similarity 0.6413 NPC259545
Remote Similarity 0.6413 NPC477185
Remote Similarity 0.6398 NPC477187
Remote Similarity 0.6398 NPC285941
Remote Similarity 0.6393 NPC126481
Remote Similarity 0.6392 NPC326232
Remote Similarity 0.6389 NPC88970
Remote Similarity 0.6389 NPC315214
Remote Similarity 0.6389 NPC47298
Remote Similarity 0.6386 NPC270241
Remote Similarity 0.6364 NPC133261
Remote Similarity 0.6364 NPC187036
Remote Similarity 0.6364 NPC474041
Remote Similarity 0.6364 NPC296163
Remote Similarity 0.6358 NPC472100
Remote Similarity 0.6354 NPC32028
Remote Similarity 0.6354 NPC320088
Remote Similarity 0.6352 NPC273830
Remote Similarity 0.635 NPC295548
Remote Similarity 0.6349 NPC48938
Remote Similarity 0.6348 NPC141353
Remote Similarity 0.6345 NPC102008
Remote Similarity 0.6345 NPC265576
Remote Similarity 0.6339 NPC317430
Remote Similarity 0.6337 NPC471155
Remote Similarity 0.6333 NPC68650
Remote Similarity 0.6321 NPC474904
Remote Similarity 0.6319 NPC471178
Remote Similarity 0.6319 NPC471130
Remote Similarity 0.6313 NPC104345
Remote Similarity 0.6313 NPC32200
Remote Similarity 0.631 NPC326575
Remote Similarity 0.6301 NPC470824
Remote Similarity 0.6301 NPC116519
Remote Similarity 0.6298 NPC124542
Remote Similarity 0.6298 NPC59779
Remote Similarity 0.6298 NPC471177
Remote Similarity 0.6296 NPC314394
Remote Similarity 0.6287 NPC225400
Remote Similarity 0.6287 NPC132847
Remote Similarity 0.6279 NPC473922
Remote Similarity 0.6269 NPC183805
Remote Similarity 0.6264 NPC97367
Remote Similarity 0.6264 NPC264589
Remote Similarity 0.6263 NPC19679
Remote Similarity 0.6263 NPC470317
Remote Similarity 0.6262 NPC294620
Remote Similarity 0.6257 NPC477889
Remote Similarity 0.6256 NPC114335
Remote Similarity 0.6256 NPC470786
Remote Similarity 0.6256 NPC472538
Remote Similarity 0.6256 NPC141915
Remote Similarity 0.6256 NPC280964
Remote Similarity 0.625 NPC318086
Remote Similarity 0.625 NPC44161
Remote Similarity 0.625 NPC33507
Remote Similarity 0.625 NPC475915
Remote Similarity 0.6244 NPC472193
Remote Similarity 0.6244 NPC205403
Remote Similarity 0.6243 NPC477890
Remote Similarity 0.6243 NPC287588
Remote Similarity 0.6243 NPC265383
Remote Similarity 0.6243 NPC472103
Remote Similarity 0.6237 NPC34508
Remote Similarity 0.6237 NPC208060
Remote Similarity 0.6236 NPC471132
Remote Similarity 0.6235 NPC153007
Remote Similarity 0.6228 NPC324611
Remote Similarity 0.6226 NPC31097
Remote Similarity 0.6225 NPC477111
Remote Similarity 0.6224 NPC78284
Remote Similarity 0.6219 NPC52801
Remote Similarity 0.6219 NPC471436
Remote Similarity 0.6218 NPC470550
Remote Similarity 0.6215 NPC132631
Remote Similarity 0.6215 NPC103687
Remote Similarity 0.6212 NPC232130
Remote Similarity 0.6211 NPC190461
Remote Similarity 0.6211 NPC260118
Remote Similarity 0.6209 NPC272174
Remote Similarity 0.6207 NPC475288
Remote Similarity 0.6205 NPC276430
Remote Similarity 0.6201 NPC26601
Remote Similarity 0.6201 NPC18614
Remote Similarity 0.62 NPC25897
Remote Similarity 0.62 NPC249040
Remote Similarity 0.6198 NPC249405
Remote Similarity 0.6198 NPC307396
Remote Similarity 0.6198 NPC15102
Remote Similarity 0.6196 NPC233650
Remote Similarity 0.6193 NPC237649
Remote Similarity 0.6193 NPC300596
Remote Similarity 0.6186 NPC128751
Remote Similarity 0.6183 NPC355
Remote Similarity 0.6182 NPC259098
Remote Similarity 0.6182 NPC197680
Remote Similarity 0.6181 NPC212213
Remote Similarity 0.6179 NPC474896
Remote Similarity 0.6178 NPC311936
Remote Similarity 0.6178 NPC192939
Remote Similarity 0.6178 NPC288232
Remote Similarity 0.6178 NPC215747
Remote Similarity 0.6174 NPC291610
Remote Similarity 0.6171 NPC469735
Remote Similarity 0.617 NPC472122
Remote Similarity 0.617 NPC56618
Remote Similarity 0.617 NPC475607
Remote Similarity 0.617 NPC24594
Remote Similarity 0.6165 NPC475422
Remote Similarity 0.6164 NPC264580
Remote Similarity 0.6163 NPC22082
Remote Similarity 0.6163 NPC186284
Remote Similarity 0.6162 NPC134858
Remote Similarity 0.6159 NPC211551
Remote Similarity 0.6158 NPC478032
Remote Similarity 0.6158 NPC475070
Remote Similarity 0.6154 NPC469497
Remote Similarity 0.6154 NPC131718
Remote Similarity 0.6154 NPC81229
Remote Similarity 0.6154 NPC27904
Remote Similarity 0.6154 NPC106833
Remote Similarity 0.6154 NPC255229
Remote Similarity 0.6154 NPC3715
Remote Similarity 0.615 NPC472123
Remote Similarity 0.6146 NPC119579
Remote Similarity 0.6146 NPC179704
Remote Similarity 0.6146 NPC471742
Remote Similarity 0.6145 NPC52475
Remote Similarity 0.6142 NPC329541
Remote Similarity 0.6141 NPC477975
Remote Similarity 0.6138 NPC474081
Remote Similarity 0.6138 NPC293472
Remote Similarity 0.6136 NPC469740
Remote Similarity 0.6133 NPC469428
Remote Similarity 0.6133 NPC153694
Remote Similarity 0.6133 NPC178681
Remote Similarity 0.6133 NPC211525
Remote Similarity 0.6131 NPC3202
Remote Similarity 0.6129 NPC469915
Remote Similarity 0.6127 NPC477113
Remote Similarity 0.6126 NPC144114
Remote Similarity 0.6124 NPC206592
Remote Similarity 0.6121 NPC478079
Remote Similarity 0.612 NPC230942

Drug Structure

External Identifiers

TTD   DIB018015
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46937439
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  446.21
ALogP  -1.8005
MLogP  3.55
XLogP  6.56
HDA  6
HBD  2
Rotatable Bonds  8
TPSA  71.66
RO5 Violation  1