Drug Information

Drug ID:  NPD8302
Drug Name:  
Molecular Formula:  C41H69F3N3O9P
Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCOC(Cc1ccc(cc1)C1(N=N1)C(F)(F)F)[3H])COP(=O)(OCC[N+](C)(C)C)[O-]
Standard InCHI:  InChI=1S/C41H69F3N3O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-38(48)53-33-37(34-55-57(50,51)54-32-29-47(2,3)4)56-39(49)23-20-17-18-21-30-52-31-28-35-24-26-36(27-25-35)40(45-46-40)41(42,43)44/h24-27,37H,5-23,28-34H2,1-4H3/i31T
Standard InCHIKey:  GOVKLKKLYMXKNS-ZCSGCDBXSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8302

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
Remote Similarity 0.6978 NPC310467
Remote Similarity 0.6939 NPC44805
Remote Similarity 0.6939 NPC8761
Remote Similarity 0.6906 NPC169328
Remote Similarity 0.6894 NPC476198
Remote Similarity 0.6871 NPC157311
Remote Similarity 0.6828 NPC136453
Remote Similarity 0.6781 NPC105114
Remote Similarity 0.6781 NPC239990
Remote Similarity 0.6781 NPC152850
Remote Similarity 0.6781 NPC89923
Remote Similarity 0.6781 NPC71933
Remote Similarity 0.6761 NPC478014
Remote Similarity 0.6761 NPC478015
Remote Similarity 0.6761 NPC190663
Remote Similarity 0.6761 NPC478016
Remote Similarity 0.6753 NPC475128
Remote Similarity 0.6738 NPC237420
Remote Similarity 0.6731 NPC260194
Remote Similarity 0.6692 NPC322598
Remote Similarity 0.6667 NPC160493
Remote Similarity 0.6644 NPC474847
Remote Similarity 0.6644 NPC47667
Remote Similarity 0.6582 NPC473541
Remote Similarity 0.6577 NPC69496
Remote Similarity 0.6569 NPC158854
Remote Similarity 0.6556 NPC245836
Remote Similarity 0.6556 NPC233910
Remote Similarity 0.6552 NPC213126
Remote Similarity 0.6552 NPC84281
Remote Similarity 0.6552 NPC169485
Remote Similarity 0.6552 NPC291027
Remote Similarity 0.6552 NPC317474
Remote Similarity 0.6541 NPC94602
Remote Similarity 0.6536 NPC127741
Remote Similarity 0.6528 NPC80150
Remote Similarity 0.6519 NPC135121
Remote Similarity 0.6519 NPC145113
Remote Similarity 0.646 NPC162104
Remote Similarity 0.6452 NPC307357
Remote Similarity 0.6452 NPC268841
Remote Similarity 0.6452 NPC46098
Remote Similarity 0.6433 NPC476978
Remote Similarity 0.6429 NPC68865
Remote Similarity 0.6415 NPC329761
Remote Similarity 0.6415 NPC225648
Remote Similarity 0.6414 NPC45777
Remote Similarity 0.6414 NPC477061
Remote Similarity 0.64 NPC165726
Remote Similarity 0.64 NPC213969
Remote Similarity 0.6392 NPC5620
Remote Similarity 0.6392 NPC201244
Remote Similarity 0.6392 NPC477217
Remote Similarity 0.6376 NPC65310
Remote Similarity 0.6369 NPC139326
Remote Similarity 0.6369 NPC197682
Remote Similarity 0.6369 NPC161069
Remote Similarity 0.6306 NPC269398
Remote Similarity 0.6306 NPC263493
Remote Similarity 0.6306 NPC168113
Remote Similarity 0.6266 NPC176226
Remote Similarity 0.625 NPC471317
Remote Similarity 0.6242 NPC163392
Remote Similarity 0.6242 NPC239762
Remote Similarity 0.6242 NPC476260
Remote Similarity 0.6242 NPC476241
Remote Similarity 0.6235 NPC129666
Remote Similarity 0.6235 NPC2501
Remote Similarity 0.6234 NPC313663
Remote Similarity 0.6232 NPC329705
Remote Similarity 0.6232 NPC474111
Remote Similarity 0.6218 NPC6570
Remote Similarity 0.6211 NPC138775
Remote Similarity 0.6204 NPC19136
Remote Similarity 0.62 NPC476125
Remote Similarity 0.62 NPC476179
Remote Similarity 0.62 NPC4974
Remote Similarity 0.6197 NPC474584
Remote Similarity 0.619 NPC476183
Remote Similarity 0.6174 NPC35996
Remote Similarity 0.6168 NPC297145
Remote Similarity 0.6168 NPC197743
Remote Similarity 0.6164 NPC314992
Remote Similarity 0.6164 NPC91953
Remote Similarity 0.6159 NPC67043
Remote Similarity 0.6149 NPC476184
Remote Similarity 0.6149 NPC476281
Remote Similarity 0.6149 NPC326079
Remote Similarity 0.6148 NPC12730
Remote Similarity 0.6142 NPC294134
Remote Similarity 0.6121 NPC122590
Remote Similarity 0.6118 NPC199738
Remote Similarity 0.6118 NPC210950
Remote Similarity 0.6115 NPC471265
Remote Similarity 0.6115 NPC471264
Remote Similarity 0.6107 NPC26285
Remote Similarity 0.6101 NPC197921
Remote Similarity 0.6087 NPC209509
Remote Similarity 0.6084 NPC273814
Remote Similarity 0.6078 NPC296712
Remote Similarity 0.6077 NPC9822
Remote Similarity 0.6076 NPC470884
Remote Similarity 0.6076 NPC476133
Remote Similarity 0.6076 NPC178662
Remote Similarity 0.6076 NPC92784
Remote Similarity 0.6076 NPC281104
Remote Similarity 0.6076 NPC98424
Remote Similarity 0.6074 NPC471820
Remote Similarity 0.6074 NPC471821
Remote Similarity 0.6074 NPC105717
Remote Similarity 0.6069 NPC197470
Remote Similarity 0.6067 NPC476278
Remote Similarity 0.6065 NPC246913
Remote Similarity 0.6065 NPC246079
Remote Similarity 0.6059 NPC73644
Remote Similarity 0.6049 NPC262077
Remote Similarity 0.6042 NPC276949
Remote Similarity 0.6042 NPC35850
Remote Similarity 0.6038 NPC476259
Remote Similarity 0.6038 NPC319645
Remote Similarity 0.6032 NPC323103
Remote Similarity 0.6031 NPC84288
Remote Similarity 0.6028 NPC469636
Remote Similarity 0.6027 NPC2265
Remote Similarity 0.6025 NPC52748
Remote Similarity 0.6014 NPC164859
Remote Similarity 0.6014 NPC269340
Remote Similarity 0.6013 NPC476353
Remote Similarity 0.6013 NPC319766
Remote Similarity 0.6 NPC10781
Remote Similarity 0.6 NPC33742
Remote Similarity 0.6 NPC469427
Remote Similarity 0.6 NPC293628
Remote Similarity 0.6 NPC122493
Remote Similarity 0.6 NPC469426
Remote Similarity 0.5987 NPC248283
Remote Similarity 0.5985 NPC228400
Remote Similarity 0.5985 NPC316797
Remote Similarity 0.5985 NPC214200
Remote Similarity 0.5984 NPC270507
Remote Similarity 0.5984 NPC288903
Remote Similarity 0.5976 NPC212699
Remote Similarity 0.5976 NPC207675
Remote Similarity 0.597 NPC58674
Remote Similarity 0.5964 NPC300443
Remote Similarity 0.5963 NPC57976
Remote Similarity 0.5963 NPC469360
Remote Similarity 0.5962 NPC45191
Remote Similarity 0.5948 NPC477937
Remote Similarity 0.5948 NPC124776
Remote Similarity 0.5944 NPC319579
Remote Similarity 0.5943 NPC196091
Remote Similarity 0.5934 NPC315542
Remote Similarity 0.5932 NPC26108
Remote Similarity 0.593 NPC471051
Remote Similarity 0.593 NPC471052
Remote Similarity 0.593 NPC471053
Remote Similarity 0.5928 NPC286551
Remote Similarity 0.5924 NPC470392
Remote Similarity 0.5921 NPC471466
Remote Similarity 0.5921 NPC222466
Remote Similarity 0.5909 NPC86670
Remote Similarity 0.5909 NPC274455
Remote Similarity 0.5909 NPC70940
Remote Similarity 0.5906 NPC103387
Remote Similarity 0.5903 NPC329011
Remote Similarity 0.5899 NPC202613
Remote Similarity 0.5899 NPC160382
Remote Similarity 0.5894 NPC142577
Remote Similarity 0.5891 NPC475710
Remote Similarity 0.589 NPC217111
Remote Similarity 0.5887 NPC327481
Remote Similarity 0.5882 NPC477249
Remote Similarity 0.5882 NPC101719
Remote Similarity 0.5882 NPC324569
Remote Similarity 0.5882 NPC56635
Remote Similarity 0.5882 NPC477248
Remote Similarity 0.5882 NPC317163
Remote Similarity 0.5879 NPC240848
Remote Similarity 0.5875 NPC132636
Remote Similarity 0.5875 NPC287358
Remote Similarity 0.5875 NPC477557
Remote Similarity 0.5873 NPC121800
Remote Similarity 0.5871 NPC103605
Remote Similarity 0.5871 NPC81092
Remote Similarity 0.5868 NPC470274
Remote Similarity 0.5865 NPC317645
Remote Similarity 0.5857 NPC194390
Remote Similarity 0.5857 NPC88267
Remote Similarity 0.5857 NPC224610
Remote Similarity 0.5857 NPC113326
Remote Similarity 0.5855 NPC108286
Remote Similarity 0.5855 NPC6975
Remote Similarity 0.5855 NPC46427
Remote Similarity 0.5854 NPC81026
Remote Similarity 0.585 NPC101139
Remote Similarity 0.585 NPC188010
Remote Similarity 0.5849 NPC314835
Remote Similarity 0.5848 NPC24617
Remote Similarity 0.5848 NPC62104

Drug Structure

External Identifiers

TTD   DIB013930
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3036276
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  835.47
ALogP  -5.7807
MLogP  4.21
XLogP  12.003
HDA  11
HBD  0
Rotatable Bonds  46
TPSA  130.23
RO5 Violation  3