Drug Information

Drug ID:  NPD2884
Drug Name:  Irampanel
Molecular Formula:  C18H19N3O2
Canonical SMILES:  CN(CCOc1ccccc1c1onc(n1)c1ccccc1)C
Standard InCHI:  InChI=1S/C18H19N3O2/c1-21(2)12-13-22-16-11-7-6-10-15(16)18-19-17(20-23-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
Standard InCHIKey:  QZULPCPLWGCGSL-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2884

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 0.7703 NPC471615
Intermediate Similarity 0.7222 NPC477589
Intermediate Similarity 0.7222 NPC477587
Intermediate Similarity 0.7161 NPC477590
Intermediate Similarity 0.7161 NPC477586
Intermediate Similarity 0.7161 NPC477585
Intermediate Similarity 0.7161 NPC477588
Remote Similarity 0.6974 NPC131885
Remote Similarity 0.6964 NPC269367
Remote Similarity 0.6953 NPC187145
Remote Similarity 0.6897 NPC314633
Remote Similarity 0.6851 NPC315822
Remote Similarity 0.6842 NPC16066
Remote Similarity 0.678 NPC471762
Remote Similarity 0.6752 NPC205372
Remote Similarity 0.6737 NPC140296
Remote Similarity 0.6737 NPC257851
Remote Similarity 0.6724 NPC298436
Remote Similarity 0.6711 NPC146418
Remote Similarity 0.6709 NPC66777
Remote Similarity 0.6681 NPC243850
Remote Similarity 0.6667 NPC157931
Remote Similarity 0.6667 NPC198503
Remote Similarity 0.6586 NPC51854
Remote Similarity 0.6582 NPC97746
Remote Similarity 0.657 NPC208898
Remote Similarity 0.6567 NPC169402
Remote Similarity 0.6552 NPC116238
Remote Similarity 0.6546 NPC9729
Remote Similarity 0.6537 NPC308137
Remote Similarity 0.6537 NPC310211
Remote Similarity 0.6529 NPC329631
Remote Similarity 0.6512 NPC470474
Remote Similarity 0.6511 NPC48317
Remote Similarity 0.6502 NPC34770
Remote Similarity 0.6483 NPC150239
Remote Similarity 0.6481 NPC50562
Remote Similarity 0.6478 NPC166712
Remote Similarity 0.6473 NPC127085
Remote Similarity 0.6454 NPC203373
Remote Similarity 0.6453 NPC62995
Remote Similarity 0.6453 NPC67658
Remote Similarity 0.6422 NPC242923
Remote Similarity 0.642 NPC196718
Remote Similarity 0.6419 NPC472287
Remote Similarity 0.6419 NPC472286
Remote Similarity 0.6414 NPC128115
Remote Similarity 0.6414 NPC174760
Remote Similarity 0.6413 NPC198401
Remote Similarity 0.6413 NPC280638
Remote Similarity 0.6404 NPC317572
Remote Similarity 0.64 NPC58209
Remote Similarity 0.6398 NPC46561
Remote Similarity 0.6398 NPC247803
Remote Similarity 0.6379 NPC217176
Remote Similarity 0.6373 NPC264400
Remote Similarity 0.6371 NPC168209
Remote Similarity 0.6364 NPC194740
Remote Similarity 0.6364 NPC287208
Remote Similarity 0.6352 NPC102593
Remote Similarity 0.6345 NPC469439
Remote Similarity 0.6345 NPC323969
Remote Similarity 0.6337 NPC115595
Remote Similarity 0.6325 NPC264176
Remote Similarity 0.6323 NPC56170
Remote Similarity 0.632 NPC249583
Remote Similarity 0.632 NPC208364
Remote Similarity 0.632 NPC160100
Remote Similarity 0.6314 NPC274982
Remote Similarity 0.6314 NPC152768
Remote Similarity 0.6314 NPC148183
Remote Similarity 0.6311 NPC160666
Remote Similarity 0.631 NPC161801
Remote Similarity 0.6305 NPC119134
Remote Similarity 0.6292 NPC243633
Remote Similarity 0.6292 NPC175150
Remote Similarity 0.6288 NPC295898
Remote Similarity 0.6286 NPC177404
Remote Similarity 0.6286 NPC473186
Remote Similarity 0.6282 NPC187501
Remote Similarity 0.6266 NPC174672
Remote Similarity 0.6265 NPC471614
Remote Similarity 0.6262 NPC471648
Remote Similarity 0.6261 NPC303658
Remote Similarity 0.6255 NPC75179
Remote Similarity 0.6255 NPC188400
Remote Similarity 0.625 NPC4687
Remote Similarity 0.625 NPC471448
Remote Similarity 0.625 NPC280799
Remote Similarity 0.625 NPC6786
Remote Similarity 0.6245 NPC3207
Remote Similarity 0.624 NPC473449
Remote Similarity 0.6239 NPC271792
Remote Similarity 0.6235 NPC67401
Remote Similarity 0.6235 NPC39370
Remote Similarity 0.6234 NPC210256
Remote Similarity 0.6234 NPC308906
Remote Similarity 0.6234 NPC208084
Remote Similarity 0.6226 NPC303374
Remote Similarity 0.6221 NPC283152
Remote Similarity 0.622 NPC173250
Remote Similarity 0.6211 NPC267928
Remote Similarity 0.6208 NPC225279
Remote Similarity 0.6207 NPC45190
Remote Similarity 0.6206 NPC72715
Remote Similarity 0.6203 NPC50511
Remote Similarity 0.6202 NPC120513
Remote Similarity 0.62 NPC168922
Remote Similarity 0.6194 NPC141053
Remote Similarity 0.6193 NPC472168
Remote Similarity 0.619 NPC316224
Remote Similarity 0.6186 NPC474428
Remote Similarity 0.6184 NPC472284
Remote Similarity 0.6181 NPC1608
Remote Similarity 0.618 NPC16249
Remote Similarity 0.6172 NPC133609
Remote Similarity 0.6163 NPC472435
Remote Similarity 0.616 NPC39500
Remote Similarity 0.6157 NPC220851
Remote Similarity 0.6151 NPC305984
Remote Similarity 0.6145 NPC473187
Remote Similarity 0.6145 NPC470017
Remote Similarity 0.6144 NPC23294
Remote Similarity 0.6144 NPC87413
Remote Similarity 0.6143 NPC26850
Remote Similarity 0.6141 NPC472099
Remote Similarity 0.6141 NPC54066
Remote Similarity 0.6139 NPC318068
Remote Similarity 0.6137 NPC300156
Remote Similarity 0.6136 NPC288305
Remote Similarity 0.6132 NPC322482
Remote Similarity 0.6128 NPC174758
Remote Similarity 0.6124 NPC244543
Remote Similarity 0.6121 NPC41216
Remote Similarity 0.612 NPC470022
Remote Similarity 0.612 NPC184680
Remote Similarity 0.6118 NPC472098
Remote Similarity 0.6118 NPC38237
Remote Similarity 0.6114 NPC112937
Remote Similarity 0.6114 NPC234933
Remote Similarity 0.6111 NPC266425
Remote Similarity 0.6111 NPC198160
Remote Similarity 0.6109 NPC56271
Remote Similarity 0.6102 NPC470020
Remote Similarity 0.6102 NPC303951
Remote Similarity 0.61 NPC288987
Remote Similarity 0.6099 NPC150308
Remote Similarity 0.6096 NPC131486
Remote Similarity 0.6096 NPC470785
Remote Similarity 0.6096 NPC473053
Remote Similarity 0.6095 NPC471649
Remote Similarity 0.6094 NPC470930
Remote Similarity 0.6092 NPC472436
Remote Similarity 0.6092 NPC129897
Remote Similarity 0.6092 NPC236668
Remote Similarity 0.6091 NPC144452
Remote Similarity 0.6091 NPC46970
Remote Similarity 0.6091 NPC216612
Remote Similarity 0.6085 NPC189079
Remote Similarity 0.6084 NPC230683
Remote Similarity 0.6083 NPC244425
Remote Similarity 0.6083 NPC15384
Remote Similarity 0.6081 NPC320394
Remote Similarity 0.6079 NPC475190
Remote Similarity 0.6077 NPC26872
Remote Similarity 0.6067 NPC101312
Remote Similarity 0.6067 NPC146976
Remote Similarity 0.6067 NPC477979
Remote Similarity 0.6063 NPC144114
Remote Similarity 0.6062 NPC1820
Remote Similarity 0.6058 NPC473041
Remote Similarity 0.6058 NPC184408
Remote Similarity 0.6054 NPC282103
Remote Similarity 0.6054 NPC241025
Remote Similarity 0.6048 NPC476999
Remote Similarity 0.6048 NPC474688
Remote Similarity 0.6048 NPC260434
Remote Similarity 0.6047 NPC471652
Remote Similarity 0.6047 NPC473188
Remote Similarity 0.6047 NPC148889
Remote Similarity 0.6043 NPC321428
Remote Similarity 0.6043 NPC72211
Remote Similarity 0.6041 NPC179287
Remote Similarity 0.6038 NPC88923
Remote Similarity 0.6038 NPC100734
Remote Similarity 0.6038 NPC315634
Remote Similarity 0.6034 NPC471304
Remote Similarity 0.6033 NPC315804
Remote Similarity 0.6033 NPC313804
Remote Similarity 0.6033 NPC136924
Remote Similarity 0.6032 NPC237978
Remote Similarity 0.6032 NPC470784
Remote Similarity 0.6032 NPC474183
Remote Similarity 0.6025 NPC478141
Remote Similarity 0.6025 NPC151781
Remote Similarity 0.6025 NPC316181
Remote Similarity 0.6025 NPC74562
Remote Similarity 0.6024 NPC72905
Remote Similarity 0.6023 NPC209981
Remote Similarity 0.6019 NPC471651

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  309.15
ALogP  -0.0672
MLogP  2.89
XLogP  5.128
HDA  2
HBD  0
Rotatable Bonds  8
TPSA  51.39
RO5 Violation  1