Drug Information

Drug ID:  NPD7768
Drug Name:  Etalocib
Molecular Formula:  C33H33FO6
Canonical SMILES:  CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O
Standard InCHI:  InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
Standard InCHIKey:  YFIZRWPXUYFCSN-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7768

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 0.9038 NPC322459
High Similarity 0.9038 NPC324358
High Similarity 0.9038 NPC318527
High Similarity 0.9038 NPC323627
High Similarity 0.9013 NPC152233
High Similarity 0.8981 NPC15815
High Similarity 0.8968 NPC121568
High Similarity 0.8961 NPC204561
High Similarity 0.8961 NPC316960
High Similarity 0.8961 NPC317715
High Similarity 0.8961 NPC148945
High Similarity 0.8961 NPC309512
High Similarity 0.8961 NPC476551
High Similarity 0.8961 NPC476553
High Similarity 0.8961 NPC178484
High Similarity 0.8961 NPC78835
High Similarity 0.8961 NPC476552
High Similarity 0.8954 NPC132345
High Similarity 0.8947 NPC261271
High Similarity 0.8947 NPC475348
High Similarity 0.8924 NPC121647
High Similarity 0.8924 NPC226462
High Similarity 0.8924 NPC98023
High Similarity 0.8924 NPC195136
High Similarity 0.8917 NPC1796
High Similarity 0.8917 NPC257166
High Similarity 0.891 NPC37253
High Similarity 0.891 NPC205026
High Similarity 0.891 NPC121649
High Similarity 0.891 NPC265624
High Similarity 0.891 NPC150908
High Similarity 0.891 NPC52611
High Similarity 0.891 NPC159707
High Similarity 0.891 NPC79375
High Similarity 0.891 NPC100049
High Similarity 0.891 NPC158027
High Similarity 0.891 NPC14606
High Similarity 0.891 NPC215203
High Similarity 0.891 NPC248739
High Similarity 0.891 NPC186227
High Similarity 0.8903 NPC43345
High Similarity 0.8882 NPC25844
High Similarity 0.8861 NPC51247
High Similarity 0.8861 NPC105584
High Similarity 0.8854 NPC56049
High Similarity 0.8854 NPC54830
High Similarity 0.8846 NPC324447
High Similarity 0.8846 NPC290830
High Similarity 0.8846 NPC71061
High Similarity 0.8846 NPC303485
High Similarity 0.8846 NPC72425
High Similarity 0.8846 NPC194593
High Similarity 0.8831 NPC3642
High Similarity 0.8816 NPC471524
High Similarity 0.8816 NPC471523
High Similarity 0.8816 NPC194949
High Similarity 0.8816 NPC282957
High Similarity 0.8816 NPC471473
High Similarity 0.8805 NPC114147
High Similarity 0.8805 NPC42965
High Similarity 0.8797 NPC208258
High Similarity 0.879 NPC182555
High Similarity 0.879 NPC134171
High Similarity 0.879 NPC300668
High Similarity 0.879 NPC66441
High Similarity 0.8782 NPC39154
High Similarity 0.8782 NPC208011
High Similarity 0.8782 NPC115601
High Similarity 0.8782 NPC78324
High Similarity 0.8766 NPC122894
High Similarity 0.8758 NPC470133
High Similarity 0.8758 NPC109183
High Similarity 0.8758 NPC470131
High Similarity 0.8758 NPC470132
High Similarity 0.8758 NPC470134
High Similarity 0.8758 NPC473078
High Similarity 0.875 NPC175513
High Similarity 0.8742 NPC51760
High Similarity 0.8742 NPC18699
High Similarity 0.8742 NPC55443
High Similarity 0.8742 NPC26238
High Similarity 0.8718 NPC312549
High Similarity 0.8718 NPC209142
High Similarity 0.8718 NPC138299
High Similarity 0.8718 NPC222713
High Similarity 0.8718 NPC67322
High Similarity 0.8718 NPC111112
High Similarity 0.8701 NPC237635
High Similarity 0.8701 NPC104406
High Similarity 0.8701 NPC79469
High Similarity 0.8701 NPC201731
High Similarity 0.8701 NPC24673
High Similarity 0.8701 NPC97716
High Similarity 0.8696 NPC473011
High Similarity 0.8696 NPC473012
High Similarity 0.8693 NPC197252
High Similarity 0.8693 NPC236766
High Similarity 0.8693 NPC470136
High Similarity 0.8693 NPC271288
High Similarity 0.8693 NPC469953
High Similarity 0.8693 NPC39045
High Similarity 0.8693 NPC470135
High Similarity 0.8679 NPC475184
High Similarity 0.8662 NPC174086
High Similarity 0.8654 NPC151973
High Similarity 0.8654 NPC307780
High Similarity 0.8654 NPC188403
High Similarity 0.8654 NPC309979
High Similarity 0.865 NPC251336
High Similarity 0.8645 NPC266572
High Similarity 0.8645 NPC39195
High Similarity 0.8645 NPC145467
High Similarity 0.8645 NPC6511
High Similarity 0.8645 NPC132592
High Similarity 0.8645 NPC160821
High Similarity 0.8645 NPC135325
High Similarity 0.8642 NPC473009
High Similarity 0.8636 NPC181388
High Similarity 0.8636 NPC228779
High Similarity 0.8636 NPC470322
High Similarity 0.8636 NPC154217
High Similarity 0.8636 NPC477955
High Similarity 0.8634 NPC114652
High Similarity 0.8634 NPC92589
High Similarity 0.8634 NPC312273
High Similarity 0.8634 NPC97812
High Similarity 0.8634 NPC301256
High Similarity 0.8627 NPC68104
High Similarity 0.8627 NPC166138
High Similarity 0.8627 NPC175504
High Similarity 0.8627 NPC310130
High Similarity 0.8627 NPC91560
High Similarity 0.8627 NPC164980
High Similarity 0.8627 NPC185276
High Similarity 0.8627 NPC75049
High Similarity 0.8627 NPC257097
High Similarity 0.8627 NPC150408
High Similarity 0.8627 NPC169591
High Similarity 0.8627 NPC106985
High Similarity 0.8627 NPC39329
High Similarity 0.8627 NPC143896
High Similarity 0.8627 NPC221432
High Similarity 0.8627 NPC18585
High Similarity 0.8627 NPC149026
High Similarity 0.8625 NPC474373
High Similarity 0.8625 NPC90497
High Similarity 0.8618 NPC110969
High Similarity 0.8618 NPC3188
High Similarity 0.8618 NPC14871
High Similarity 0.8616 NPC471787
High Similarity 0.8616 NPC32867
High Similarity 0.8616 NPC69531
High Similarity 0.8608 NPC1477
High Similarity 0.8608 NPC213608
High Similarity 0.859 NPC469932
High Similarity 0.859 NPC104236
High Similarity 0.859 NPC288840
High Similarity 0.859 NPC19238
High Similarity 0.859 NPC39929
High Similarity 0.859 NPC164205
High Similarity 0.859 NPC291746
High Similarity 0.859 NPC296030
High Similarity 0.859 NPC473016
High Similarity 0.8589 NPC473010
High Similarity 0.8581 NPC110303
High Similarity 0.8581 NPC140120
High Similarity 0.8581 NPC308200
High Similarity 0.8581 NPC10990
High Similarity 0.8581 NPC283234
High Similarity 0.8581 NPC296998
High Similarity 0.8581 NPC130581
High Similarity 0.8581 NPC300988
High Similarity 0.8581 NPC473077
High Similarity 0.8581 NPC12148
High Similarity 0.8581 NPC23728
High Similarity 0.8581 NPC180477
High Similarity 0.8571 NPC473015
High Similarity 0.8571 NPC234629
High Similarity 0.8571 NPC473014
High Similarity 0.8571 NPC115432
High Similarity 0.8571 NPC235217
High Similarity 0.8571 NPC319752
High Similarity 0.8571 NPC311741
High Similarity 0.8571 NPC257236
High Similarity 0.8571 NPC260296
High Similarity 0.8571 NPC178627
High Similarity 0.8571 NPC196137
High Similarity 0.8571 NPC278175
High Similarity 0.8571 NPC1886
High Similarity 0.8571 NPC209040
High Similarity 0.8571 NPC473013
High Similarity 0.8571 NPC469935
High Similarity 0.8562 NPC11561
High Similarity 0.8562 NPC66515
High Similarity 0.8562 NPC228504
High Similarity 0.8562 NPC223500
High Similarity 0.8562 NPC324436
High Similarity 0.8562 NPC64915
High Similarity 0.8562 NPC76338
High Similarity 0.8562 NPC65504

Drug Structure

External Identifiers

TTD   DCL000156
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   177941
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  544.23
ALogP  -0.8149
MLogP  4.32
XLogP  9.633
HDA  2
HBD  2
Rotatable Bonds  18
TPSA  85.22
RO5 Violation  2