Drug Information

Drug ID:  NPD8426
Drug Name:  Vinflunine
Molecular Formula:  C45H54F2N4O8
Canonical SMILES:  COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(Cc5c1[nH]c1c5cccc1)C[C@@H](C2)C(F)(F)C)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
Standard InCHI:  InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1
Standard InCHIKey:  NMDYYWFGPIMTKO-KLCPSUAYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8426

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
High Similarity 0.9595 NPC237901
High Similarity 0.9595 NPC195788
High Similarity 0.9442 NPC260909
Intermediate Similarity 0.8327 NPC471303
Intermediate Similarity 0.811 NPC475666
Intermediate Similarity 0.8071 NPC81939
Intermediate Similarity 0.8031 NPC478080
Intermediate Similarity 0.7992 NPC329982
Intermediate Similarity 0.7871 NPC284685
Intermediate Similarity 0.7846 NPC133609
Intermediate Similarity 0.7829 NPC469734
Intermediate Similarity 0.7816 NPC189079
Intermediate Similarity 0.7804 NPC470785
Intermediate Similarity 0.779 NPC88923
Intermediate Similarity 0.779 NPC100734
Intermediate Similarity 0.779 NPC315634
Intermediate Similarity 0.7765 NPC184680
Intermediate Similarity 0.7734 NPC470784
Intermediate Similarity 0.7731 NPC17437
Intermediate Similarity 0.7713 NPC473540
Intermediate Similarity 0.7705 NPC127996
Intermediate Similarity 0.7692 NPC473041
Intermediate Similarity 0.7674 NPC477066
Intermediate Similarity 0.7647 NPC473105
Intermediate Similarity 0.7645 NPC478081
Intermediate Similarity 0.764 NPC191489
Intermediate Similarity 0.7608 NPC475720
Intermediate Similarity 0.7608 NPC474192
Intermediate Similarity 0.7577 NPC478082
Intermediate Similarity 0.7577 NPC477067
Intermediate Similarity 0.755 NPC96321
Intermediate Similarity 0.7529 NPC474183
Intermediate Similarity 0.7528 NPC478083
Intermediate Similarity 0.7519 NPC473187
Intermediate Similarity 0.75 NPC475816
Intermediate Similarity 0.7471 NPC475844
Intermediate Similarity 0.747 NPC330009
Intermediate Similarity 0.746 NPC477532
Intermediate Similarity 0.7444 NPC89549
Intermediate Similarity 0.7432 NPC475253
Intermediate Similarity 0.7421 NPC174760
Intermediate Similarity 0.7421 NPC477533
Intermediate Similarity 0.741 NPC303658
Intermediate Similarity 0.74 NPC152768
Intermediate Similarity 0.74 NPC148183
Intermediate Similarity 0.7395 NPC131486
Intermediate Similarity 0.7388 NPC244543
Intermediate Similarity 0.7378 NPC473188
Intermediate Similarity 0.7376 NPC469722
Intermediate Similarity 0.7373 NPC21638
Intermediate Similarity 0.7371 NPC169402
Intermediate Similarity 0.7364 NPC477531
Intermediate Similarity 0.7356 NPC473183
Intermediate Similarity 0.7354 NPC252251
Intermediate Similarity 0.7354 NPC311906
Intermediate Similarity 0.7341 NPC469594
Intermediate Similarity 0.7331 NPC469928
Intermediate Similarity 0.7326 NPC209174
Intermediate Similarity 0.7323 NPC198503
Intermediate Similarity 0.732 NPC469592
Intermediate Similarity 0.732 NPC471080
Intermediate Similarity 0.7315 NPC473185
Intermediate Similarity 0.7312 NPC288110
Intermediate Similarity 0.7291 NPC116238
Intermediate Similarity 0.729 NPC6786
Intermediate Similarity 0.7287 NPC194740
Intermediate Similarity 0.7283 NPC150239
Intermediate Similarity 0.7283 NPC128115
Intermediate Similarity 0.728 NPC277351
Intermediate Similarity 0.728 NPC475778
Intermediate Similarity 0.728 NPC473184
Intermediate Similarity 0.7269 NPC234999
Intermediate Similarity 0.7248 NPC473458
Intermediate Similarity 0.724 NPC87413
Intermediate Similarity 0.722 NPC478010
Intermediate Similarity 0.722 NPC478009
Intermediate Similarity 0.7214 NPC39370
Intermediate Similarity 0.7205 NPC46561
Intermediate Similarity 0.7205 NPC247803
Intermediate Similarity 0.72 NPC471304
Intermediate Similarity 0.7194 NPC183407
Intermediate Similarity 0.7194 NPC3207
Intermediate Similarity 0.7185 NPC14812
Intermediate Similarity 0.7184 NPC315467
Intermediate Similarity 0.7177 NPC476106
Intermediate Similarity 0.7176 NPC222046
Intermediate Similarity 0.7176 NPC473179
Intermediate Similarity 0.7165 NPC305984
Intermediate Similarity 0.7165 NPC474688
Intermediate Similarity 0.716 NPC162748
Intermediate Similarity 0.7154 NPC274640
Intermediate Similarity 0.7149 NPC4687
Intermediate Similarity 0.7143 NPC310211
Intermediate Similarity 0.7143 NPC308137
Intermediate Similarity 0.7137 NPC473186
Intermediate Similarity 0.7122 NPC471979
Intermediate Similarity 0.7121 NPC280799
Intermediate Similarity 0.712 NPC475910
Intermediate Similarity 0.7115 NPC471513
Intermediate Similarity 0.7114 NPC214428
Intermediate Similarity 0.711 NPC323752
Intermediate Similarity 0.711 NPC323198
Intermediate Similarity 0.711 NPC473182
Intermediate Similarity 0.7108 NPC277350
Intermediate Similarity 0.7104 NPC179287
Intermediate Similarity 0.7097 NPC162484
Intermediate Similarity 0.7092 NPC469743
Intermediate Similarity 0.7091 NPC478006
Intermediate Similarity 0.7082 NPC132642
Intermediate Similarity 0.7075 NPC472098
Intermediate Similarity 0.7073 NPC241024
Intermediate Similarity 0.707 NPC184408
Intermediate Similarity 0.7068 NPC82472
Intermediate Similarity 0.7063 NPC477393
Intermediate Similarity 0.7059 NPC74969
Intermediate Similarity 0.7056 NPC291535
Intermediate Similarity 0.7056 NPC475085
Intermediate Similarity 0.7056 NPC475112
Intermediate Similarity 0.7054 NPC60621
Intermediate Similarity 0.7053 NPC45048
Intermediate Similarity 0.7052 NPC39679
Intermediate Similarity 0.7045 NPC329747
Intermediate Similarity 0.7044 NPC303374
Intermediate Similarity 0.7043 NPC208084
Intermediate Similarity 0.7034 NPC14288
Intermediate Similarity 0.7034 NPC474701
Intermediate Similarity 0.7033 NPC72211
Intermediate Similarity 0.7027 NPC144452
Intermediate Similarity 0.7024 NPC469589
Intermediate Similarity 0.7018 NPC472589
Intermediate Similarity 0.7018 NPC279589
Intermediate Similarity 0.7016 NPC267423
Intermediate Similarity 0.7016 NPC472099
Intermediate Similarity 0.7014 NPC471978
Intermediate Similarity 0.7012 NPC249583
Intermediate Similarity 0.7011 NPC477396
Intermediate Similarity 0.7011 NPC24370
Intermediate Similarity 0.7011 NPC319232
Intermediate Similarity 0.7011 NPC202503
Intermediate Similarity 0.7008 NPC48353
Intermediate Similarity 0.7007 NPC472588
Intermediate Similarity 0.7007 NPC314882
Intermediate Similarity 0.7004 NPC151171
Intermediate Similarity 0.7004 NPC41679
Remote Similarity 0.6996 NPC322135
Remote Similarity 0.6996 NPC95240
Remote Similarity 0.6992 NPC243834
Remote Similarity 0.6992 NPC70956
Remote Similarity 0.6989 NPC469452
Remote Similarity 0.6989 NPC477395
Remote Similarity 0.6989 NPC132385
Remote Similarity 0.6988 NPC162730
Remote Similarity 0.6985 NPC304307
Remote Similarity 0.6985 NPC118559
Remote Similarity 0.6985 NPC124920
Remote Similarity 0.6985 NPC34580
Remote Similarity 0.698 NPC478074
Remote Similarity 0.698 NPC39500
Remote Similarity 0.6978 NPC469450
Remote Similarity 0.6973 NPC115588
Remote Similarity 0.6972 NPC300156
Remote Similarity 0.6972 NPC478011
Remote Similarity 0.6972 NPC478012
Remote Similarity 0.6969 NPC23294
Remote Similarity 0.6964 NPC306376
Remote Similarity 0.6962 NPC280272
Remote Similarity 0.6959 NPC207620
Remote Similarity 0.6958 NPC33949
Remote Similarity 0.6958 NPC471762
Remote Similarity 0.6958 NPC100547
Remote Similarity 0.6957 NPC201697
Remote Similarity 0.6957 NPC13603
Remote Similarity 0.6955 NPC325976
Remote Similarity 0.6951 NPC70259
Remote Similarity 0.6947 NPC314176
Remote Similarity 0.6947 NPC79107
Remote Similarity 0.6947 NPC475424
Remote Similarity 0.6944 NPC193777
Remote Similarity 0.6943 NPC54803
Remote Similarity 0.6943 NPC321592
Remote Similarity 0.6942 NPC473833
Remote Similarity 0.6941 NPC264176
Remote Similarity 0.6941 NPC94157
Remote Similarity 0.694 NPC473565
Remote Similarity 0.694 NPC301501
Remote Similarity 0.6937 NPC329932
Remote Similarity 0.6937 NPC78609
Remote Similarity 0.6936 NPC169716
Remote Similarity 0.6935 NPC51388
Remote Similarity 0.6934 NPC473800
Remote Similarity 0.6932 NPC223409
Remote Similarity 0.6929 NPC303951
Remote Similarity 0.6929 NPC154922
Remote Similarity 0.6926 NPC469451
Remote Similarity 0.692 NPC474116
Remote Similarity 0.692 NPC261251
Remote Similarity 0.692 NPC478078
Remote Similarity 0.692 NPC85879
Remote Similarity 0.692 NPC53255
Remote Similarity 0.6917 NPC470931

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  816.39
ALogP  -0.9923
MLogP  4.87
XLogP  5.086
HDA  11
HBD  2
Rotatable Bonds  20
TPSA  133.87
RO5 Violation  2