Drug Information

Drug ID:  NPD6472
Drug Name:  paliroden
Molecular Formula:  C26H24F3N
Canonical SMILES:  FC(c1cccc(c1)C1=CCN(CC1)CCc1ccc(cc1)c1ccccc1)(F)F
Standard InCHI:  InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2
Standard InCHIKey:  CNEWKIDCGDXBDE-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6472

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 0.7941 NPC239854
Intermediate Similarity 0.7576 NPC470926
Intermediate Similarity 0.7347 NPC60408
Intermediate Similarity 0.734 NPC315216
Intermediate Similarity 0.7312 NPC66270
Intermediate Similarity 0.7312 NPC245896
Intermediate Similarity 0.7253 NPC258492
Intermediate Similarity 0.7253 NPC96835
Intermediate Similarity 0.7222 NPC474695
Intermediate Similarity 0.7216 NPC169016
Intermediate Similarity 0.7184 NPC329430
Intermediate Similarity 0.7174 NPC307195
Intermediate Similarity 0.717 NPC474582
Intermediate Similarity 0.7158 NPC50063
Intermediate Similarity 0.7113 NPC104070
Intermediate Similarity 0.7097 NPC271642
Intermediate Similarity 0.7083 NPC231986
Intermediate Similarity 0.7053 NPC159661
Remote Similarity 0.6989 NPC98976
Remote Similarity 0.6923 NPC72670
Remote Similarity 0.6869 NPC133162
Remote Similarity 0.6848 NPC158028
Remote Similarity 0.6848 NPC280135
Remote Similarity 0.6848 NPC1008
Remote Similarity 0.6848 NPC193578
Remote Similarity 0.6848 NPC87099
Remote Similarity 0.6848 NPC226999
Remote Similarity 0.6848 NPC135433
Remote Similarity 0.6848 NPC39799
Remote Similarity 0.6842 NPC3190
Remote Similarity 0.6842 NPC249018
Remote Similarity 0.6809 NPC276699
Remote Similarity 0.6778 NPC267443
Remote Similarity 0.6774 NPC54269
Remote Similarity 0.6771 NPC255345
Remote Similarity 0.6768 NPC119677
Remote Similarity 0.6737 NPC139658
Remote Similarity 0.6733 NPC258046
Remote Similarity 0.6667 NPC290638
Remote Similarity 0.663 NPC139416
Remote Similarity 0.663 NPC213570
Remote Similarity 0.663 NPC246822
Remote Similarity 0.6629 NPC113670
Remote Similarity 0.6598 NPC12857
Remote Similarity 0.6596 NPC244738
Remote Similarity 0.6569 NPC203076
Remote Similarity 0.6559 NPC229235
Remote Similarity 0.6559 NPC251490
Remote Similarity 0.6525 NPC246904
Remote Similarity 0.6517 NPC22786
Remote Similarity 0.6505 NPC305602
Remote Similarity 0.6505 NPC17497
Remote Similarity 0.6486 NPC291610
Remote Similarity 0.6449 NPC322040
Remote Similarity 0.6436 NPC474088
Remote Similarity 0.6422 NPC311242
Remote Similarity 0.6421 NPC1901
Remote Similarity 0.6413 NPC6107
Remote Similarity 0.6404 NPC246588
Remote Similarity 0.6392 NPC110264
Remote Similarity 0.6389 NPC256452
Remote Similarity 0.6383 NPC219246
Remote Similarity 0.6374 NPC32312
Remote Similarity 0.6374 NPC291066
Remote Similarity 0.6374 NPC198023
Remote Similarity 0.6355 NPC473661
Remote Similarity 0.6354 NPC299134
Remote Similarity 0.6354 NPC122327
Remote Similarity 0.6354 NPC112609
Remote Similarity 0.6354 NPC113000
Remote Similarity 0.6333 NPC473573
Remote Similarity 0.6327 NPC325662
Remote Similarity 0.6327 NPC98269
Remote Similarity 0.6316 NPC167336
Remote Similarity 0.6316 NPC473418
Remote Similarity 0.6304 NPC289915
Remote Similarity 0.6304 NPC113837
Remote Similarity 0.6304 NPC178527
Remote Similarity 0.6296 NPC469330
Remote Similarity 0.6277 NPC473206
Remote Similarity 0.6273 NPC472258
Remote Similarity 0.6264 NPC88566
Remote Similarity 0.6264 NPC45756
Remote Similarity 0.6239 NPC108339
Remote Similarity 0.623 NPC313449
Remote Similarity 0.6226 NPC176858
Remote Similarity 0.6222 NPC248705
Remote Similarity 0.6222 NPC150196
Remote Similarity 0.6222 NPC210849
Remote Similarity 0.6222 NPC54368
Remote Similarity 0.6211 NPC263385
Remote Similarity 0.6207 NPC434
Remote Similarity 0.6207 NPC79618
Remote Similarity 0.619 NPC473031
Remote Similarity 0.618 NPC36357
Remote Similarity 0.618 NPC114327
Remote Similarity 0.6168 NPC191444
Remote Similarity 0.6167 NPC187036
Remote Similarity 0.616 NPC316896
Remote Similarity 0.6154 NPC71009
Remote Similarity 0.6147 NPC471309
Remote Similarity 0.6111 NPC147062
Remote Similarity 0.6102 NPC292758
Remote Similarity 0.6102 NPC65855
Remote Similarity 0.6098 NPC192209
Remote Similarity 0.6094 NPC79698
Remote Similarity 0.6091 NPC472880
Remote Similarity 0.6075 NPC470877
Remote Similarity 0.6075 NPC298115
Remote Similarity 0.6048 NPC320656
Remote Similarity 0.6048 NPC264580
Remote Similarity 0.6044 NPC135924
Remote Similarity 0.6036 NPC471320
Remote Similarity 0.6036 NPC471319
Remote Similarity 0.6032 NPC314192
Remote Similarity 0.6032 NPC475915
Remote Similarity 0.6022 NPC155172
Remote Similarity 0.6019 NPC172128
Remote Similarity 0.6019 NPC141139
Remote Similarity 0.6019 NPC74936
Remote Similarity 0.6019 NPC471307
Remote Similarity 0.6019 NPC159178
Remote Similarity 0.6019 NPC209764
Remote Similarity 0.6019 NPC121872
Remote Similarity 0.6019 NPC78041
Remote Similarity 0.6 NPC8235
Remote Similarity 0.6 NPC64270
Remote Similarity 0.5983 NPC473498
Remote Similarity 0.5983 NPC45033
Remote Similarity 0.5981 NPC12429
Remote Similarity 0.5978 NPC29680
Remote Similarity 0.5978 NPC200745
Remote Similarity 0.5963 NPC226438
Remote Similarity 0.5963 NPC220596
Remote Similarity 0.5963 NPC125226
Remote Similarity 0.5955 NPC198841
Remote Similarity 0.5946 NPC161972
Remote Similarity 0.5946 NPC303045
Remote Similarity 0.5935 NPC288232
Remote Similarity 0.5922 NPC242628
Remote Similarity 0.592 NPC220698
Remote Similarity 0.5914 NPC50266
Remote Similarity 0.5909 NPC9856
Remote Similarity 0.5909 NPC124802
Remote Similarity 0.5909 NPC108800
Remote Similarity 0.5902 NPC296163
Remote Similarity 0.5889 NPC120441
Remote Similarity 0.5889 NPC212114
Remote Similarity 0.5889 NPC300345
Remote Similarity 0.5889 NPC65873
Remote Similarity 0.5888 NPC471638
Remote Similarity 0.5882 NPC77294
Remote Similarity 0.587 NPC310758
Remote Similarity 0.587 NPC238023
Remote Similarity 0.5865 NPC126458
Remote Similarity 0.5865 NPC259665
Remote Similarity 0.5865 NPC14326
Remote Similarity 0.5865 NPC89769
Remote Similarity 0.5865 NPC126859
Remote Similarity 0.5859 NPC109151
Remote Similarity 0.5856 NPC474974
Remote Similarity 0.5856 NPC7067
Remote Similarity 0.5851 NPC264470
Remote Similarity 0.5843 NPC149436
Remote Similarity 0.5842 NPC9796
Remote Similarity 0.5833 NPC40488
Remote Similarity 0.5833 NPC22760
Remote Similarity 0.5833 NPC262393
Remote Similarity 0.5826 NPC472879
Remote Similarity 0.5826 NPC316797
Remote Similarity 0.5826 NPC469457
Remote Similarity 0.5825 NPC475289
Remote Similarity 0.5825 NPC475573
Remote Similarity 0.5821 NPC473962
Remote Similarity 0.5812 NPC275467
Remote Similarity 0.5806 NPC66517
Remote Similarity 0.5802 NPC252794
Remote Similarity 0.5789 NPC49994
Remote Similarity 0.5789 NPC322598
Remote Similarity 0.5789 NPC473417
Remote Similarity 0.5789 NPC36440
Remote Similarity 0.5786 NPC470925
Remote Similarity 0.5778 NPC269586
Remote Similarity 0.5778 NPC313663
Remote Similarity 0.5773 NPC200936
Remote Similarity 0.5773 NPC297358
Remote Similarity 0.5764 NPC95075
Remote Similarity 0.5764 NPC253883
Remote Similarity 0.5764 NPC90844
Remote Similarity 0.5764 NPC144863
Remote Similarity 0.576 NPC313673
Remote Similarity 0.5755 NPC267704
Remote Similarity 0.5752 NPC219573
Remote Similarity 0.5752 NPC185208
Remote Similarity 0.575 NPC164802
Remote Similarity 0.5745 NPC21211
Remote Similarity 0.5728 NPC272260
Remote Similarity 0.5727 NPC277277
Remote Similarity 0.5727 NPC26224
Remote Similarity 0.5727 NPC316108

Drug Structure

External Identifiers

TTD   DIB016461
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  407.19
ALogP  1.9295
MLogP  3.88
XLogP  11.24
HDA  1
HBD  0
Rotatable Bonds  9
TPSA  3.24
RO5 Violation  1