Drug Information

Drug ID:  NPD7875
Drug Name:  
Molecular Formula:  C34H36F3NO13
Canonical SMILES:  CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2OC(C)C(C(C2)N=C(C(F)(F)F)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:  InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14?,17?,19-,22?,27?,33-/m0/s1
Standard InCHIKey:  ZOCKGBMQLCSHFP-ZQUOIQDWSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7875

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 0.9105 NPC261012
High Similarity 0.9105 NPC109403
High Similarity 0.9105 NPC314738
High Similarity 0.9 NPC316412
High Similarity 0.9 NPC315351
High Similarity 0.8974 NPC315889
High Similarity 0.8953 NPC42286
High Similarity 0.8918 NPC314941
High Similarity 0.8808 NPC313274
High Similarity 0.875 NPC315253
High Similarity 0.8549 NPC314672
Intermediate Similarity 0.8404 NPC183441
Intermediate Similarity 0.8385 NPC313452
Intermediate Similarity 0.8373 NPC252156
Intermediate Similarity 0.8351 NPC478021
Intermediate Similarity 0.8342 NPC131405
Intermediate Similarity 0.8333 NPC478020
Intermediate Similarity 0.8333 NPC315221
Intermediate Similarity 0.8333 NPC475161
Intermediate Similarity 0.8333 NPC478022
Intermediate Similarity 0.8333 NPC477860
Intermediate Similarity 0.8316 NPC470667
Intermediate Similarity 0.8316 NPC186800
Intermediate Similarity 0.8307 NPC294501
Intermediate Similarity 0.8281 NPC58538
Intermediate Similarity 0.8272 NPC176246
Intermediate Similarity 0.8272 NPC102053
Intermediate Similarity 0.822 NPC470583
Intermediate Similarity 0.822 NPC19056
Intermediate Similarity 0.822 NPC68381
Intermediate Similarity 0.8214 NPC205721
Intermediate Similarity 0.8205 NPC87583
Intermediate Similarity 0.8187 NPC72783
Intermediate Similarity 0.8187 NPC299149
Intermediate Similarity 0.8187 NPC277710
Intermediate Similarity 0.8187 NPC153578
Intermediate Similarity 0.8187 NPC114257
Intermediate Similarity 0.8177 NPC46958
Intermediate Similarity 0.8177 NPC475246
Intermediate Similarity 0.8177 NPC289876
Intermediate Similarity 0.8168 NPC470438
Intermediate Similarity 0.8168 NPC472054
Intermediate Similarity 0.8168 NPC85368
Intermediate Similarity 0.8168 NPC203751
Intermediate Similarity 0.8168 NPC65118
Intermediate Similarity 0.8163 NPC105591
Intermediate Similarity 0.8158 NPC470580
Intermediate Similarity 0.8154 NPC224557
Intermediate Similarity 0.8154 NPC292706
Intermediate Similarity 0.8144 NPC208069
Intermediate Similarity 0.8138 NPC178281
Intermediate Similarity 0.8135 NPC470581
Intermediate Similarity 0.8135 NPC470582
Intermediate Similarity 0.8135 NPC115447
Intermediate Similarity 0.8135 NPC266513
Intermediate Similarity 0.8131 NPC48474
Intermediate Similarity 0.8125 NPC70862
Intermediate Similarity 0.8125 NPC3718
Intermediate Similarity 0.8118 NPC284495
Intermediate Similarity 0.8115 NPC5029
Intermediate Similarity 0.8115 NPC76128
Intermediate Similarity 0.8115 NPC30432
Intermediate Similarity 0.8115 NPC111536
Intermediate Similarity 0.8115 NPC271385
Intermediate Similarity 0.8115 NPC270027
Intermediate Similarity 0.8112 NPC241847
Intermediate Similarity 0.8105 NPC175477
Intermediate Similarity 0.8103 NPC475662
Intermediate Similarity 0.8103 NPC293227
Intermediate Similarity 0.8103 NPC473717
Intermediate Similarity 0.8103 NPC473631
Intermediate Similarity 0.81 NPC470198
Intermediate Similarity 0.81 NPC282474
Intermediate Similarity 0.81 NPC470196
Intermediate Similarity 0.81 NPC470193
Intermediate Similarity 0.81 NPC470197
Intermediate Similarity 0.81 NPC470200
Intermediate Similarity 0.81 NPC470194
Intermediate Similarity 0.81 NPC314687
Intermediate Similarity 0.81 NPC316274
Intermediate Similarity 0.81 NPC470195
Intermediate Similarity 0.8093 NPC84494
Intermediate Similarity 0.8093 NPC187441
Intermediate Similarity 0.8093 NPC245059
Intermediate Similarity 0.8093 NPC283980
Intermediate Similarity 0.8083 NPC475233
Intermediate Similarity 0.8063 NPC298778
Intermediate Similarity 0.806 NPC108487
Intermediate Similarity 0.8051 NPC164047
Intermediate Similarity 0.8051 NPC470448
Intermediate Similarity 0.8051 NPC197357
Intermediate Similarity 0.8051 NPC470452
Intermediate Similarity 0.8051 NPC470453
Intermediate Similarity 0.8051 NPC85316
Intermediate Similarity 0.8042 NPC470735
Intermediate Similarity 0.8042 NPC329647
Intermediate Similarity 0.8041 NPC83331
Intermediate Similarity 0.8039 NPC314946
Intermediate Similarity 0.8032 NPC212099
Intermediate Similarity 0.8032 NPC97637
Intermediate Similarity 0.8032 NPC146837
Intermediate Similarity 0.8032 NPC278329
Intermediate Similarity 0.8032 NPC101116
Intermediate Similarity 0.8032 NPC187934
Intermediate Similarity 0.8031 NPC199533
Intermediate Similarity 0.8031 NPC470454
Intermediate Similarity 0.8021 NPC315619
Intermediate Similarity 0.8021 NPC473113
Intermediate Similarity 0.802 NPC221140
Intermediate Similarity 0.802 NPC475352
Intermediate Similarity 0.802 NPC475220
Intermediate Similarity 0.802 NPC229817
Intermediate Similarity 0.802 NPC473686
Intermediate Similarity 0.8011 NPC206641
Intermediate Similarity 0.8011 NPC208651
Intermediate Similarity 0.801 NPC222455
Intermediate Similarity 0.801 NPC246274
Intermediate Similarity 0.8 NPC314459
Intermediate Similarity 0.8 NPC470199
Intermediate Similarity 0.799 NPC66820
Intermediate Similarity 0.799 NPC92403
Intermediate Similarity 0.799 NPC76112
Intermediate Similarity 0.799 NPC170018
Intermediate Similarity 0.7979 NPC98776
Intermediate Similarity 0.7979 NPC199357
Intermediate Similarity 0.797 NPC133775
Intermediate Similarity 0.7969 NPC280385
Intermediate Similarity 0.7958 NPC63470
Intermediate Similarity 0.795 NPC264302
Intermediate Similarity 0.7949 NPC477683
Intermediate Similarity 0.7949 NPC477682
Intermediate Similarity 0.7947 NPC478026
Intermediate Similarity 0.7947 NPC280923
Intermediate Similarity 0.7938 NPC474345
Intermediate Similarity 0.7938 NPC63105
Intermediate Similarity 0.7931 NPC316164
Intermediate Similarity 0.7927 NPC477836
Intermediate Similarity 0.7919 NPC478001
Intermediate Similarity 0.7919 NPC475148
Intermediate Similarity 0.7919 NPC475656
Intermediate Similarity 0.7917 NPC473095
Intermediate Similarity 0.7917 NPC137460
Intermediate Similarity 0.7917 NPC473096
Intermediate Similarity 0.7908 NPC212290
Intermediate Similarity 0.7903 NPC3449
Intermediate Similarity 0.7897 NPC232818
Intermediate Similarity 0.7897 NPC314489
Intermediate Similarity 0.7897 NPC198893
Intermediate Similarity 0.7895 NPC17432
Intermediate Similarity 0.7887 NPC470336
Intermediate Similarity 0.7887 NPC213052
Intermediate Similarity 0.7887 NPC470335
Intermediate Similarity 0.7879 NPC106700
Intermediate Similarity 0.7879 NPC470416
Intermediate Similarity 0.7879 NPC75574
Intermediate Similarity 0.7876 NPC469344
Intermediate Similarity 0.7876 NPC76047
Intermediate Similarity 0.7872 NPC53139
Intermediate Similarity 0.7871 NPC314020
Intermediate Similarity 0.7865 NPC103633
Intermediate Similarity 0.7865 NPC473094
Intermediate Similarity 0.7861 NPC148323
Intermediate Similarity 0.7861 NPC283480
Intermediate Similarity 0.7857 NPC470334
Intermediate Similarity 0.7853 NPC99216
Intermediate Similarity 0.7846 NPC146803
Intermediate Similarity 0.7846 NPC307754
Intermediate Similarity 0.7846 NPC223735
Intermediate Similarity 0.7843 NPC472391
Intermediate Similarity 0.7842 NPC216752
Intermediate Similarity 0.7839 NPC197972
Intermediate Similarity 0.7835 NPC9002
Intermediate Similarity 0.7835 NPC288152
Intermediate Similarity 0.7835 NPC221288
Intermediate Similarity 0.7835 NPC101399
Intermediate Similarity 0.7835 NPC257011
Intermediate Similarity 0.7835 NPC217822
Intermediate Similarity 0.7835 NPC11847
Intermediate Similarity 0.7835 NPC137871
Intermediate Similarity 0.7828 NPC36138
Intermediate Similarity 0.7826 NPC314596
Intermediate Similarity 0.7824 NPC5319
Intermediate Similarity 0.7824 NPC259905
Intermediate Similarity 0.7816 NPC116862
Intermediate Similarity 0.7812 NPC178851
Intermediate Similarity 0.7807 NPC82190
Intermediate Similarity 0.7807 NPC192219
Intermediate Similarity 0.7807 NPC174599
Intermediate Similarity 0.7806 NPC472382
Intermediate Similarity 0.7806 NPC469345
Intermediate Similarity 0.7806 NPC472384
Intermediate Similarity 0.7806 NPC472380
Intermediate Similarity 0.7801 NPC475183
Intermediate Similarity 0.78 NPC174486
Intermediate Similarity 0.78 NPC294863
Intermediate Similarity 0.78 NPC65489
Intermediate Similarity 0.78 NPC282636
Intermediate Similarity 0.7795 NPC229051
Intermediate Similarity 0.7795 NPC131862
Intermediate Similarity 0.7795 NPC154986

Drug Structure

External Identifiers

TTD   DAP000650
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   41744
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  723.21
ALogP  -2.8852
MLogP  3.33
XLogP  1.053
HDA  11
HBD  5
Rotatable Bonds  23
TPSA  218.71
RO5 Violation  2