Drug Information

Drug ID:  NPD6906
Drug Name:  
Molecular Formula:  C27H41F2N5O
Canonical SMILES:  CCC[C@@H](C(=Nc1ncn(c1)C(CNCC(C)(C)C)(C)C)O)N[C@H]1CCc2c(C1)c(F)cc(c2)F
Standard InCHI:  InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1
Standard InCHIKey:  VFCRKLWBYMDAED-REWPJTCUSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6906

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 0.7758 NPC469975
Intermediate Similarity 0.7118 NPC282531
Remote Similarity 0.6923 NPC317054
Remote Similarity 0.6866 NPC54981
Remote Similarity 0.6742 NPC300238
Remote Similarity 0.6716 NPC71238
Remote Similarity 0.6699 NPC238945
Remote Similarity 0.6425 NPC471603
Remote Similarity 0.6419 NPC323244
Remote Similarity 0.6378 NPC49217
Remote Similarity 0.6337 NPC469308
Remote Similarity 0.631 NPC194411
Remote Similarity 0.6304 NPC470203
Remote Similarity 0.6301 NPC328924
Remote Similarity 0.6298 NPC242923
Remote Similarity 0.6284 NPC69843
Remote Similarity 0.6269 NPC265576
Remote Similarity 0.6256 NPC94752
Remote Similarity 0.625 NPC470204
Remote Similarity 0.6243 NPC469760
Remote Similarity 0.6243 NPC25008
Remote Similarity 0.6243 NPC73952
Remote Similarity 0.6243 NPC469765
Remote Similarity 0.6243 NPC469786
Remote Similarity 0.6243 NPC469763
Remote Similarity 0.6243 NPC259644
Remote Similarity 0.623 NPC68354
Remote Similarity 0.6211 NPC275305
Remote Similarity 0.6211 NPC37423
Remote Similarity 0.6209 NPC211572
Remote Similarity 0.6209 NPC80597
Remote Similarity 0.6209 NPC70922
Remote Similarity 0.6209 NPC75540
Remote Similarity 0.6209 NPC212376
Remote Similarity 0.6203 NPC160105
Remote Similarity 0.6201 NPC114209
Remote Similarity 0.6176 NPC54537
Remote Similarity 0.6171 NPC158055
Remote Similarity 0.617 NPC201700
Remote Similarity 0.6166 NPC16659
Remote Similarity 0.614 NPC471322
Remote Similarity 0.6126 NPC469938
Remote Similarity 0.612 NPC120070
Remote Similarity 0.6117 NPC49954
Remote Similarity 0.6117 NPC474561
Remote Similarity 0.6114 NPC215795
Remote Similarity 0.6114 NPC265710
Remote Similarity 0.6114 NPC176199
Remote Similarity 0.6114 NPC8590
Remote Similarity 0.6103 NPC147983
Remote Similarity 0.6103 NPC177996
Remote Similarity 0.6096 NPC78375
Remote Similarity 0.6096 NPC469813
Remote Similarity 0.6096 NPC476446
Remote Similarity 0.6095 NPC113369
Remote Similarity 0.6089 NPC314372
Remote Similarity 0.6087 NPC469785
Remote Similarity 0.6087 NPC473376
Remote Similarity 0.6085 NPC63751
Remote Similarity 0.6085 NPC282247
Remote Similarity 0.6073 NPC314603
Remote Similarity 0.6071 NPC228835
Remote Similarity 0.6059 NPC229332
Remote Similarity 0.6058 NPC475288
Remote Similarity 0.6054 NPC469762
Remote Similarity 0.6044 NPC24678
Remote Similarity 0.6044 NPC105818
Remote Similarity 0.6043 NPC282231
Remote Similarity 0.6043 NPC225018
Remote Similarity 0.6041 NPC15102
Remote Similarity 0.6033 NPC476219
Remote Similarity 0.6033 NPC476297
Remote Similarity 0.603 NPC213629
Remote Similarity 0.6022 NPC56765
Remote Similarity 0.6022 NPC318065
Remote Similarity 0.6022 NPC206819
Remote Similarity 0.602 NPC477167
Remote Similarity 0.602 NPC473342
Remote Similarity 0.602 NPC304187
Remote Similarity 0.602 NPC477166
Remote Similarity 0.6019 NPC308906
Remote Similarity 0.6011 NPC311276
Remote Similarity 0.6 NPC95783
Remote Similarity 0.599 NPC108011
Remote Similarity 0.5989 NPC279918
Remote Similarity 0.5989 NPC122141
Remote Similarity 0.5979 NPC477119
Remote Similarity 0.5979 NPC473380
Remote Similarity 0.5979 NPC59269
Remote Similarity 0.5979 NPC240088
Remote Similarity 0.5978 NPC190296
Remote Similarity 0.5968 NPC129721
Remote Similarity 0.5964 NPC160666
Remote Similarity 0.5962 NPC6865
Remote Similarity 0.5962 NPC153980
Remote Similarity 0.5961 NPC280638
Remote Similarity 0.5952 NPC473362
Remote Similarity 0.5952 NPC166492
Remote Similarity 0.595 NPC472289
Remote Similarity 0.5949 NPC11126
Remote Similarity 0.5947 NPC98187
Remote Similarity 0.5945 NPC250178
Remote Similarity 0.5936 NPC41257
Remote Similarity 0.5926 NPC267811
Remote Similarity 0.5926 NPC194640
Remote Similarity 0.5926 NPC40779
Remote Similarity 0.5924 NPC472834
Remote Similarity 0.5924 NPC116555
Remote Similarity 0.5918 NPC300688
Remote Similarity 0.5915 NPC72956
Remote Similarity 0.5915 NPC320968
Remote Similarity 0.5902 NPC321911
Remote Similarity 0.59 NPC17059
Remote Similarity 0.5897 NPC151939
Remote Similarity 0.5892 NPC325903
Remote Similarity 0.5888 NPC307191
Remote Similarity 0.5888 NPC233936
Remote Similarity 0.5882 NPC286427
Remote Similarity 0.5879 NPC476341
Remote Similarity 0.5879 NPC143872
Remote Similarity 0.5871 NPC65215
Remote Similarity 0.5871 NPC173028
Remote Similarity 0.587 NPC171393
Remote Similarity 0.587 NPC39092
Remote Similarity 0.587 NPC295452
Remote Similarity 0.5867 NPC213468
Remote Similarity 0.5866 NPC469780
Remote Similarity 0.5866 NPC469761
Remote Similarity 0.5866 NPC469783
Remote Similarity 0.5866 NPC469784
Remote Similarity 0.5866 NPC469768
Remote Similarity 0.5866 NPC469779
Remote Similarity 0.5866 NPC469767
Remote Similarity 0.5864 NPC54988
Remote Similarity 0.586 NPC54744
Remote Similarity 0.5859 NPC161143
Remote Similarity 0.5859 NPC48938
Remote Similarity 0.5851 NPC92796
Remote Similarity 0.5851 NPC135141
Remote Similarity 0.585 NPC474707
Remote Similarity 0.5847 NPC201380
Remote Similarity 0.5847 NPC469811
Remote Similarity 0.5847 NPC179787
Remote Similarity 0.5845 NPC100321
Remote Similarity 0.5842 NPC476118
Remote Similarity 0.5838 NPC470233
Remote Similarity 0.5837 NPC130570
Remote Similarity 0.5833 NPC469766
Remote Similarity 0.5829 NPC51054
Remote Similarity 0.5824 NPC27740
Remote Similarity 0.5824 NPC204141
Remote Similarity 0.5824 NPC159856
Remote Similarity 0.5821 NPC204565
Remote Similarity 0.5821 NPC317030
Remote Similarity 0.5819 NPC132636
Remote Similarity 0.5818 NPC17305
Remote Similarity 0.5816 NPC248454
Remote Similarity 0.5814 NPC471311
Remote Similarity 0.5814 NPC471193
Remote Similarity 0.5814 NPC471194
Remote Similarity 0.5814 NPC471313
Remote Similarity 0.581 NPC73767
Remote Similarity 0.5806 NPC471192
Remote Similarity 0.5805 NPC282398
Remote Similarity 0.5803 NPC280548
Remote Similarity 0.58 NPC477118
Remote Similarity 0.5797 NPC171317
Remote Similarity 0.5797 NPC473640
Remote Similarity 0.5792 NPC63545
Remote Similarity 0.5789 NPC477937
Remote Similarity 0.578 NPC12100
Remote Similarity 0.5774 NPC71684
Remote Similarity 0.5771 NPC477120
Remote Similarity 0.5771 NPC101165
Remote Similarity 0.5769 NPC293917
Remote Similarity 0.5765 NPC280852
Remote Similarity 0.5763 NPC296437
Remote Similarity 0.5763 NPC210947
Remote Similarity 0.5761 NPC471957
Remote Similarity 0.5761 NPC470111
Remote Similarity 0.576 NPC250835
Remote Similarity 0.5759 NPC162268
Remote Similarity 0.5759 NPC478182
Remote Similarity 0.5759 NPC90723
Remote Similarity 0.5759 NPC107160
Remote Similarity 0.5756 NPC474177
Remote Similarity 0.5754 NPC476433
Remote Similarity 0.5754 NPC476528
Remote Similarity 0.575 NPC165495
Remote Similarity 0.5737 NPC131718
Remote Similarity 0.5737 NPC68650
Remote Similarity 0.5734 NPC251936
Remote Similarity 0.5733 NPC156003
Remote Similarity 0.573 NPC216159
Remote Similarity 0.5729 NPC41333
Remote Similarity 0.5728 NPC54420
Remote Similarity 0.5728 NPC133366
Remote Similarity 0.5726 NPC477418
Remote Similarity 0.5726 NPC477420
Remote Similarity 0.5722 NPC110126

Drug Structure

External Identifiers

TTD   DNCL002194
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46224413
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  489.33
ALogP  1.3283
MLogP  3.55
XLogP  5.626
HDA  6
HBD  3
Rotatable Bonds  20
TPSA  74.47
RO5 Violation  2