Drug Information

Drug ID:  NPD6339
Drug Name:  
Molecular Formula:  C25H32F3N3O4
Canonical SMILES:  OCCCN1CCc2c1c(cc(c2)CC(NCCOc1ccccc1OCC(F)(F)F)C)C(=N)O
Standard InCHI:  InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)
Standard InCHIKey:  PNCPYILNMDWPEY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6339

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 0.7088 NPC37205
Intermediate Similarity 0.7088 NPC160931
Intermediate Similarity 0.7072 NPC315257
Intermediate Similarity 0.7015 NPC25897
Intermediate Similarity 0.7 NPC307123
Intermediate Similarity 0.7 NPC247018
Intermediate Similarity 0.7 NPC97870
Remote Similarity 0.699 NPC474904
Remote Similarity 0.6989 NPC233650
Remote Similarity 0.6971 NPC204546
Remote Similarity 0.6965 NPC128823
Remote Similarity 0.6952 NPC134858
Remote Similarity 0.695 NPC161804
Remote Similarity 0.6939 NPC477186
Remote Similarity 0.6938 NPC266931
Remote Similarity 0.6927 NPC476106
Remote Similarity 0.6923 NPC33902
Remote Similarity 0.6923 NPC276674
Remote Similarity 0.6919 NPC79213
Remote Similarity 0.6914 NPC212850
Remote Similarity 0.6914 NPC189724
Remote Similarity 0.6914 NPC83289
Remote Similarity 0.6912 NPC473460
Remote Similarity 0.6904 NPC474059
Remote Similarity 0.6901 NPC132642
Remote Similarity 0.69 NPC162653
Remote Similarity 0.6897 NPC193528
Remote Similarity 0.6891 NPC116096
Remote Similarity 0.6884 NPC78284
Remote Similarity 0.6881 NPC212163
Remote Similarity 0.6878 NPC150879
Remote Similarity 0.6878 NPC210140
Remote Similarity 0.6872 NPC245974
Remote Similarity 0.6866 NPC243834
Remote Similarity 0.6866 NPC70956
Remote Similarity 0.6863 NPC291535
Remote Similarity 0.6863 NPC475085
Remote Similarity 0.6863 NPC475112
Remote Similarity 0.686 NPC475910
Remote Similarity 0.6857 NPC469592
Remote Similarity 0.6857 NPC471080
Remote Similarity 0.6853 NPC320088
Remote Similarity 0.6851 NPC207824
Remote Similarity 0.6851 NPC60538
Remote Similarity 0.6847 NPC473183
Remote Similarity 0.6839 NPC287588
Remote Similarity 0.6837 NPC280272
Remote Similarity 0.6833 NPC473184
Remote Similarity 0.6831 NPC26601
Remote Similarity 0.6823 NPC285941
Remote Similarity 0.6821 NPC179704
Remote Similarity 0.6814 NPC295676
Remote Similarity 0.6808 NPC469594
Remote Similarity 0.6796 NPC473422
Remote Similarity 0.6793 NPC2295
Remote Similarity 0.6793 NPC477564
Remote Similarity 0.6792 NPC288349
Remote Similarity 0.6789 NPC471604
Remote Similarity 0.678 NPC311357
Remote Similarity 0.6776 NPC277669
Remote Similarity 0.6776 NPC76213
Remote Similarity 0.6771 NPC475215
Remote Similarity 0.6771 NPC108434
Remote Similarity 0.676 NPC247298
Remote Similarity 0.6755 NPC24954
Remote Similarity 0.6749 NPC72211
Remote Similarity 0.6746 NPC320242
Remote Similarity 0.6746 NPC469589
Remote Similarity 0.6746 NPC475133
Remote Similarity 0.6746 NPC136112
Remote Similarity 0.6746 NPC141739
Remote Similarity 0.6746 NPC209769
Remote Similarity 0.6739 NPC203424
Remote Similarity 0.6739 NPC206372
Remote Similarity 0.6737 NPC35627
Remote Similarity 0.6737 NPC476573
Remote Similarity 0.6737 NPC81247
Remote Similarity 0.673 NPC203168
Remote Similarity 0.673 NPC119722
Remote Similarity 0.6726 NPC328267
Remote Similarity 0.6723 NPC477837
Remote Similarity 0.6723 NPC477838
Remote Similarity 0.672 NPC475393
Remote Similarity 0.672 NPC124433
Remote Similarity 0.672 NPC293871
Remote Similarity 0.6718 NPC190461
Remote Similarity 0.6718 NPC260118
Remote Similarity 0.6716 NPC302001
Remote Similarity 0.6715 NPC470930
Remote Similarity 0.6715 NPC244606
Remote Similarity 0.6715 NPC156728
Remote Similarity 0.6705 NPC231163
Remote Similarity 0.6705 NPC118419
Remote Similarity 0.6705 NPC318591
Remote Similarity 0.6703 NPC233926
Remote Similarity 0.6702 NPC205167
Remote Similarity 0.6701 NPC249405
Remote Similarity 0.6701 NPC476575
Remote Similarity 0.6699 NPC135887
Remote Similarity 0.6699 NPC199277
Remote Similarity 0.6686 NPC11147
Remote Similarity 0.6684 NPC121275
Remote Similarity 0.6684 NPC473432
Remote Similarity 0.6684 NPC284183
Remote Similarity 0.6684 NPC192939
Remote Similarity 0.6684 NPC169743
Remote Similarity 0.6684 NPC215747
Remote Similarity 0.6684 NPC4138
Remote Similarity 0.6684 NPC235628
Remote Similarity 0.6683 NPC127178
Remote Similarity 0.6683 NPC242928
Remote Similarity 0.6683 NPC329747
Remote Similarity 0.6682 NPC277351
Remote Similarity 0.6667 NPC254700
Remote Similarity 0.6667 NPC265383
Remote Similarity 0.6667 NPC17677
Remote Similarity 0.6667 NPC70172
Remote Similarity 0.6667 NPC156576
Remote Similarity 0.6651 NPC94157
Remote Similarity 0.6651 NPC316981
Remote Similarity 0.665 NPC70259
Remote Similarity 0.665 NPC283207
Remote Similarity 0.665 NPC312531
Remote Similarity 0.6649 NPC85651
Remote Similarity 0.6649 NPC192135
Remote Similarity 0.6649 NPC283152
Remote Similarity 0.6649 NPC477020
Remote Similarity 0.6649 NPC66341
Remote Similarity 0.6648 NPC95075
Remote Similarity 0.6648 NPC90844
Remote Similarity 0.6648 NPC476151
Remote Similarity 0.6648 NPC253883
Remote Similarity 0.6637 NPC473182
Remote Similarity 0.6636 NPC477532
Remote Similarity 0.6636 NPC473185
Remote Similarity 0.6635 NPC11464
Remote Similarity 0.6635 NPC219664
Remote Similarity 0.6635 NPC269449
Remote Similarity 0.6635 NPC475147
Remote Similarity 0.6634 NPC117717
Remote Similarity 0.6634 NPC32200
Remote Similarity 0.6634 NPC475190
Remote Similarity 0.6633 NPC474798
Remote Similarity 0.6632 NPC26240
Remote Similarity 0.6632 NPC312872
Remote Similarity 0.6632 NPC69712
Remote Similarity 0.6632 NPC477562
Remote Similarity 0.6632 NPC152212
Remote Similarity 0.6631 NPC186063
Remote Similarity 0.6631 NPC203784
Remote Similarity 0.6631 NPC126519
Remote Similarity 0.6631 NPC170503
Remote Similarity 0.6631 NPC147091
Remote Similarity 0.663 NPC313414
Remote Similarity 0.663 NPC185838
Remote Similarity 0.663 NPC13397
Remote Similarity 0.6621 NPC19175
Remote Similarity 0.6618 NPC314948
Remote Similarity 0.6618 NPC52801
Remote Similarity 0.6617 NPC475411
Remote Similarity 0.6616 NPC28425
Remote Similarity 0.6616 NPC248642
Remote Similarity 0.6615 NPC310894
Remote Similarity 0.6614 NPC249274
Remote Similarity 0.6612 NPC147390
Remote Similarity 0.6612 NPC476571
Remote Similarity 0.6612 NPC135538
Remote Similarity 0.6612 NPC24233
Remote Similarity 0.6612 NPC246587
Remote Similarity 0.6612 NPC428
Remote Similarity 0.6609 NPC471953
Remote Similarity 0.6603 NPC195787
Remote Similarity 0.6603 NPC261388
Remote Similarity 0.6603 NPC246140
Remote Similarity 0.6601 NPC43787
Remote Similarity 0.6601 NPC205934
Remote Similarity 0.6601 NPC256124
Remote Similarity 0.66 NPC217294
Remote Similarity 0.6599 NPC126284
Remote Similarity 0.6599 NPC311936
Remote Similarity 0.6599 NPC267408
Remote Similarity 0.6597 NPC76116
Remote Similarity 0.659 NPC476069
Remote Similarity 0.6588 NPC477160
Remote Similarity 0.6587 NPC159101
Remote Similarity 0.6587 NPC162484
Remote Similarity 0.6584 NPC294244
Remote Similarity 0.6584 NPC475754
Remote Similarity 0.6583 NPC135772
Remote Similarity 0.6583 NPC204385
Remote Similarity 0.6582 NPC283999
Remote Similarity 0.658 NPC66573
Remote Similarity 0.6579 NPC469722
Remote Similarity 0.6578 NPC187022
Remote Similarity 0.6578 NPC80129
Remote Similarity 0.6576 NPC103379
Remote Similarity 0.6576 NPC219162
Remote Similarity 0.6576 NPC477565
Remote Similarity 0.6573 NPC127996
Remote Similarity 0.6573 NPC48353

Drug Structure

External Identifiers

TTD   DNC000835
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9891967
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  495.23
ALogP  -0.0587
MLogP  3.11
XLogP  4.768
HDA  5
HBD  4
Rotatable Bonds  20
TPSA  98.04
RO5 Violation  1