Drug Information

Drug ID:  NPD7409
Drug Name:  
Molecular Formula:  C30H28N4O3S
Canonical SMILES:  CCc1nc2c(n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)N=C(c1ccccc1)O)nc(cc2C)C
Standard InCHI:  InChI=1S/C30H28N4O3S/c1-4-27-32-28-20(2)18-21(3)31-29(28)34(27)19-22-14-16-23(17-15-22)25-12-8-9-13-26(25)38(36,37)33-30(35)24-10-6-5-7-11-24/h5-18H,4,19H2,1-3H3,(H,33,35)
Standard InCHIKey:  LIUNMFCWFYFUGQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7409

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 0.7487 NPC317054
Intermediate Similarity 0.7452 NPC469308
Intermediate Similarity 0.743 NPC471603
Intermediate Similarity 0.7129 NPC477891
Intermediate Similarity 0.7085 NPC208060
Intermediate Similarity 0.7082 NPC39092
Intermediate Similarity 0.7035 NPC2497
Intermediate Similarity 0.7022 NPC130570
Intermediate Similarity 0.7005 NPC472289
Remote Similarity 0.6961 NPC144114
Remote Similarity 0.695 NPC105758
Remote Similarity 0.695 NPC476686
Remote Similarity 0.695 NPC476688
Remote Similarity 0.6935 NPC278874
Remote Similarity 0.6822 NPC474916
Remote Similarity 0.6821 NPC476219
Remote Similarity 0.6794 NPC254762
Remote Similarity 0.6782 NPC158129
Remote Similarity 0.6745 NPC324149
Remote Similarity 0.6735 NPC476297
Remote Similarity 0.6734 NPC224632
Remote Similarity 0.6733 NPC164664
Remote Similarity 0.6724 NPC116622
Remote Similarity 0.6696 NPC282247
Remote Similarity 0.6683 NPC48938
Remote Similarity 0.6682 NPC242923
Remote Similarity 0.6667 NPC103687
Remote Similarity 0.6667 NPC132631
Remote Similarity 0.6667 NPC212213
Remote Similarity 0.665 NPC326575
Remote Similarity 0.6636 NPC475070
Remote Similarity 0.6623 NPC250178
Remote Similarity 0.6615 NPC288445
Remote Similarity 0.6605 NPC195314
Remote Similarity 0.6605 NPC280638
Remote Similarity 0.6602 NPC134586
Remote Similarity 0.657 NPC211997
Remote Similarity 0.6567 NPC107160
Remote Similarity 0.6564 NPC114209
Remote Similarity 0.6552 NPC98371
Remote Similarity 0.6552 NPC313884
Remote Similarity 0.6535 NPC476118
Remote Similarity 0.6529 NPC470504
Remote Similarity 0.6522 NPC472122
Remote Similarity 0.6522 NPC24594
Remote Similarity 0.6517 NPC255229
Remote Similarity 0.6517 NPC81229
Remote Similarity 0.6515 NPC295452
Remote Similarity 0.6515 NPC171393
Remote Similarity 0.6514 NPC239954
Remote Similarity 0.6502 NPC243850
Remote Similarity 0.6493 NPC472294
Remote Similarity 0.649 NPC472066
Remote Similarity 0.649 NPC472067
Remote Similarity 0.649 NPC472031
Remote Similarity 0.6486 NPC470500
Remote Similarity 0.6485 NPC470203
Remote Similarity 0.6483 NPC21461
Remote Similarity 0.6483 NPC160666
Remote Similarity 0.6481 NPC198673
Remote Similarity 0.6476 NPC314394
Remote Similarity 0.6471 NPC57398
Remote Similarity 0.6471 NPC211813
Remote Similarity 0.6463 NPC476041
Remote Similarity 0.6463 NPC304926
Remote Similarity 0.6459 NPC133261
Remote Similarity 0.6453 NPC478182
Remote Similarity 0.6442 NPC150048
Remote Similarity 0.6442 NPC203754
Remote Similarity 0.6441 NPC53144
Remote Similarity 0.6441 NPC200836
Remote Similarity 0.6439 NPC317430
Remote Similarity 0.6438 NPC102008
Remote Similarity 0.6438 NPC265576
Remote Similarity 0.6438 NPC168911
Remote Similarity 0.6436 NPC470204
Remote Similarity 0.6429 NPC472105
Remote Similarity 0.6429 NPC24864
Remote Similarity 0.6429 NPC187827
Remote Similarity 0.6425 NPC471294
Remote Similarity 0.6422 NPC2165
Remote Similarity 0.6422 NPC195507
Remote Similarity 0.6418 NPC129721
Remote Similarity 0.6416 NPC5145
Remote Similarity 0.6415 NPC284678
Remote Similarity 0.6413 NPC470505
Remote Similarity 0.6408 NPC91895
Remote Similarity 0.6406 NPC473178
Remote Similarity 0.6404 NPC225018
Remote Similarity 0.6396 NPC470111
Remote Similarity 0.6382 NPC469975
Remote Similarity 0.6372 NPC230805
Remote Similarity 0.6368 NPC472109
Remote Similarity 0.6368 NPC472110
Remote Similarity 0.6368 NPC223427
Remote Similarity 0.6368 NPC141353
Remote Similarity 0.6364 NPC56618
Remote Similarity 0.6359 NPC20144
Remote Similarity 0.6355 NPC131718
Remote Similarity 0.6351 NPC15840
Remote Similarity 0.6346 NPC472123
Remote Similarity 0.6346 NPC313791
Remote Similarity 0.6345 NPC478186
Remote Similarity 0.6337 NPC316910
Remote Similarity 0.6336 NPC308906
Remote Similarity 0.6336 NPC48317
Remote Similarity 0.6335 NPC476167
Remote Similarity 0.6329 NPC156003
Remote Similarity 0.6327 NPC71238
Remote Similarity 0.6316 NPC469938
Remote Similarity 0.6311 NPC98187
Remote Similarity 0.6311 NPC475288
Remote Similarity 0.6311 NPC49217
Remote Similarity 0.6309 NPC272174
Remote Similarity 0.6308 NPC476341
Remote Similarity 0.6308 NPC15102
Remote Similarity 0.6306 NPC249040
Remote Similarity 0.6305 NPC293487
Remote Similarity 0.6294 NPC204141
Remote Similarity 0.6291 NPC243058
Remote Similarity 0.629 NPC192315
Remote Similarity 0.6289 NPC104483
Remote Similarity 0.6287 NPC187145
Remote Similarity 0.6286 NPC121903
Remote Similarity 0.6282 NPC474896
Remote Similarity 0.6278 NPC54537
Remote Similarity 0.6277 NPC62995
Remote Similarity 0.6275 NPC472068
Remote Similarity 0.6275 NPC122141
Remote Similarity 0.6272 NPC85273
Remote Similarity 0.627 NPC63109
Remote Similarity 0.6269 NPC325903
Remote Similarity 0.6266 NPC213530
Remote Similarity 0.6266 NPC158055
Remote Similarity 0.6266 NPC193267
Remote Similarity 0.6256 NPC59269
Remote Similarity 0.6256 NPC469897
Remote Similarity 0.6255 NPC30540
Remote Similarity 0.6255 NPC31097
Remote Similarity 0.625 NPC40070
Remote Similarity 0.6245 NPC54981
Remote Similarity 0.6244 NPC113626
Remote Similarity 0.6244 NPC474188
Remote Similarity 0.6239 NPC474145
Remote Similarity 0.6239 NPC475841
Remote Similarity 0.6239 NPC476121
Remote Similarity 0.6239 NPC476124
Remote Similarity 0.6239 NPC472111
Remote Similarity 0.6238 NPC120070
Remote Similarity 0.6234 NPC69843
Remote Similarity 0.6232 NPC478183
Remote Similarity 0.6228 NPC476116
Remote Similarity 0.6225 NPC135141
Remote Similarity 0.6225 NPC92796
Remote Similarity 0.6217 NPC294620
Remote Similarity 0.6215 NPC139291
Remote Similarity 0.6215 NPC472108
Remote Similarity 0.6215 NPC19679
Remote Similarity 0.6214 NPC478184
Remote Similarity 0.6214 NPC102423
Remote Similarity 0.6213 NPC216221
Remote Similarity 0.6211 NPC473362
Remote Similarity 0.6211 NPC166492
Remote Similarity 0.6209 NPC280852
Remote Similarity 0.6207 NPC322064
Remote Similarity 0.6204 NPC478077
Remote Similarity 0.6204 NPC90415
Remote Similarity 0.6202 NPC63751
Remote Similarity 0.62 NPC37548
Remote Similarity 0.6195 NPC472259
Remote Similarity 0.6195 NPC229173
Remote Similarity 0.6195 NPC25899
Remote Similarity 0.6192 NPC315822
Remote Similarity 0.619 NPC34508
Remote Similarity 0.6188 NPC259644
Remote Similarity 0.6188 NPC73952
Remote Similarity 0.6188 NPC469786
Remote Similarity 0.6188 NPC469765
Remote Similarity 0.6188 NPC469760
Remote Similarity 0.6188 NPC25008
Remote Similarity 0.6188 NPC469763
Remote Similarity 0.6186 NPC203635
Remote Similarity 0.6186 NPC108011
Remote Similarity 0.6184 NPC116555
Remote Similarity 0.6181 NPC150447
Remote Similarity 0.6181 NPC74619
Remote Similarity 0.618 NPC27041
Remote Similarity 0.618 NPC477633
Remote Similarity 0.6175 NPC472323
Remote Similarity 0.6173 NPC115611
Remote Similarity 0.6172 NPC32534
Remote Similarity 0.6171 NPC141454
Remote Similarity 0.6171 NPC267928
Remote Similarity 0.617 NPC77022
Remote Similarity 0.6165 NPC478185
Remote Similarity 0.6161 NPC189812
Remote Similarity 0.6161 NPC329688
Remote Similarity 0.6158 NPC212376
Remote Similarity 0.6158 NPC70922
Remote Similarity 0.6158 NPC75540

Drug Structure

External Identifiers

TTD   DIB010468; DNC011670
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   133031
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  524.19
ALogP  -0.2834
MLogP  3.88
XLogP  9.097
HDA  7
HBD  1
Rotatable Bonds  11
TPSA  105.82
RO5 Violation  1