Drug Information

Drug ID:  NPD696
Drug Name:  E-0722
Molecular Formula:  C12H11FN2O3
Canonical SMILES:  C[C@@H]1C[C@]2(N=C(N=C2O)O)c2c(O1)ccc(c2)F
Standard InCHI:  InChI=1S/C12H11FN2O3/c1-6-5-12(10(16)14-11(17)15-12)8-4-7(13)2-3-9(8)18-6/h2-4,6H,5H2,1H3,(H2,14,15,16,17)/t6-,12+/m1/s1
Standard InCHIKey:  SEAQTHCVAGBRFY-INWYIAFRSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD696

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 0.7482 NPC471314
Intermediate Similarity 0.7482 NPC471315
Intermediate Similarity 0.7391 NPC471308
Intermediate Similarity 0.7391 NPC17388
Intermediate Similarity 0.7391 NPC289330
Intermediate Similarity 0.7391 NPC53596
Intermediate Similarity 0.7391 NPC160120
Intermediate Similarity 0.7266 NPC263835
Intermediate Similarity 0.7244 NPC219383
Intermediate Similarity 0.7211 NPC169766
Intermediate Similarity 0.7203 NPC29477
Intermediate Similarity 0.7194 NPC43275
Intermediate Similarity 0.7152 NPC189724
Intermediate Similarity 0.7152 NPC212850
Intermediate Similarity 0.7152 NPC83289
Intermediate Similarity 0.7133 NPC62101
Intermediate Similarity 0.7133 NPC95733
Intermediate Similarity 0.7122 NPC283616
Intermediate Similarity 0.7122 NPC5932
Intermediate Similarity 0.7107 NPC315257
Intermediate Similarity 0.7068 NPC194034
Intermediate Similarity 0.7063 NPC211218
Intermediate Similarity 0.7027 NPC470392
Intermediate Similarity 0.7027 NPC471953
Intermediate Similarity 0.7027 NPC247018
Intermediate Similarity 0.7027 NPC97870
Intermediate Similarity 0.7027 NPC307123
Intermediate Similarity 0.7021 NPC321133
Remote Similarity 0.6982 NPC316161
Remote Similarity 0.698 NPC105541
Remote Similarity 0.6977 NPC95755
Remote Similarity 0.6974 NPC36434
Remote Similarity 0.6972 NPC473875
Remote Similarity 0.697 NPC108875
Remote Similarity 0.697 NPC38079
Remote Similarity 0.6968 NPC247298
Remote Similarity 0.6966 NPC136112
Remote Similarity 0.6966 NPC141739
Remote Similarity 0.6939 NPC471321
Remote Similarity 0.6939 NPC471306
Remote Similarity 0.6928 NPC298821
Remote Similarity 0.6918 NPC274026
Remote Similarity 0.6917 NPC470393
Remote Similarity 0.6913 NPC274732
Remote Similarity 0.6901 NPC232295
Remote Similarity 0.6884 NPC26524
Remote Similarity 0.6883 NPC123761
Remote Similarity 0.6879 NPC245974
Remote Similarity 0.6875 NPC150026
Remote Similarity 0.6866 NPC326801
Remote Similarity 0.6857 NPC258992
Remote Similarity 0.6853 NPC475529
Remote Similarity 0.6849 NPC81641
Remote Similarity 0.6835 NPC277857
Remote Similarity 0.6835 NPC470837
Remote Similarity 0.6835 NPC161696
Remote Similarity 0.6835 NPC115144
Remote Similarity 0.6832 NPC82285
Remote Similarity 0.6832 NPC133011
Remote Similarity 0.6831 NPC51341
Remote Similarity 0.6831 NPC256369
Remote Similarity 0.6831 NPC32152
Remote Similarity 0.6829 NPC59028
Remote Similarity 0.6829 NPC67080
Remote Similarity 0.6829 NPC92191
Remote Similarity 0.6828 NPC328267
Remote Similarity 0.6824 NPC47283
Remote Similarity 0.6824 NPC39064
Remote Similarity 0.6821 NPC218530
Remote Similarity 0.6818 NPC477838
Remote Similarity 0.6818 NPC477837
Remote Similarity 0.6815 NPC186469
Remote Similarity 0.6815 NPC313414
Remote Similarity 0.6815 NPC130926
Remote Similarity 0.6803 NPC262573
Remote Similarity 0.6803 NPC471215
Remote Similarity 0.68 NPC130595
Remote Similarity 0.68 NPC93882
Remote Similarity 0.6797 NPC471316
Remote Similarity 0.6794 NPC100870
Remote Similarity 0.6783 NPC258979
Remote Similarity 0.6783 NPC474131
Remote Similarity 0.6783 NPC8283
Remote Similarity 0.6783 NPC93398
Remote Similarity 0.6776 NPC237227
Remote Similarity 0.6776 NPC264956
Remote Similarity 0.6772 NPC132771
Remote Similarity 0.6759 NPC188997
Remote Similarity 0.6759 NPC204535
Remote Similarity 0.6759 NPC46586
Remote Similarity 0.6759 NPC100099
Remote Similarity 0.6759 NPC36016
Remote Similarity 0.6755 NPC6854
Remote Similarity 0.6755 NPC313737
Remote Similarity 0.6755 NPC285078
Remote Similarity 0.6752 NPC97004
Remote Similarity 0.6752 NPC161155
Remote Similarity 0.6752 NPC136951
Remote Similarity 0.6747 NPC71205
Remote Similarity 0.6739 NPC166837
Remote Similarity 0.6739 NPC275627
Remote Similarity 0.6738 NPC154256
Remote Similarity 0.6738 NPC290470
Remote Similarity 0.6738 NPC69539
Remote Similarity 0.6736 NPC96423
Remote Similarity 0.6735 NPC320242
Remote Similarity 0.6732 NPC166667
Remote Similarity 0.6728 NPC275027
Remote Similarity 0.6727 NPC22014
Remote Similarity 0.6715 NPC474272
Remote Similarity 0.6714 NPC118202
Remote Similarity 0.6713 NPC471449
Remote Similarity 0.6712 NPC76465
Remote Similarity 0.6712 NPC261992
Remote Similarity 0.6712 NPC38761
Remote Similarity 0.6712 NPC474130
Remote Similarity 0.6709 NPC97282
Remote Similarity 0.6708 NPC47672
Remote Similarity 0.6692 NPC51633
Remote Similarity 0.6691 NPC233320
Remote Similarity 0.6691 NPC474920
Remote Similarity 0.669 NPC193364
Remote Similarity 0.669 NPC187993
Remote Similarity 0.669 NPC323948
Remote Similarity 0.669 NPC238176
Remote Similarity 0.6689 NPC164574
Remote Similarity 0.6689 NPC26879
Remote Similarity 0.6689 NPC129784
Remote Similarity 0.6689 NPC476166
Remote Similarity 0.6689 NPC129106
Remote Similarity 0.6689 NPC150011
Remote Similarity 0.6689 NPC228369
Remote Similarity 0.6689 NPC118114
Remote Similarity 0.6689 NPC230479
Remote Similarity 0.6689 NPC283049
Remote Similarity 0.6689 NPC280653
Remote Similarity 0.6689 NPC50315
Remote Similarity 0.6689 NPC12875
Remote Similarity 0.6689 NPC300875
Remote Similarity 0.6689 NPC206224
Remote Similarity 0.6689 NPC17343
Remote Similarity 0.6689 NPC268917
Remote Similarity 0.6689 NPC196765
Remote Similarity 0.6689 NPC236014
Remote Similarity 0.6689 NPC207892
Remote Similarity 0.6689 NPC162801
Remote Similarity 0.6688 NPC178466
Remote Similarity 0.6688 NPC63628
Remote Similarity 0.6688 NPC318591
Remote Similarity 0.6688 NPC231163
Remote Similarity 0.6687 NPC10875
Remote Similarity 0.6687 NPC212699
Remote Similarity 0.6687 NPC207675
Remote Similarity 0.6687 NPC10730
Remote Similarity 0.6667 NPC256015
Remote Similarity 0.6667 NPC52475
Remote Similarity 0.6667 NPC306366
Remote Similarity 0.6667 NPC86502
Remote Similarity 0.6667 NPC475269
Remote Similarity 0.6667 NPC301321
Remote Similarity 0.6667 NPC246648
Remote Similarity 0.6667 NPC134195
Remote Similarity 0.6667 NPC473718
Remote Similarity 0.6667 NPC106914
Remote Similarity 0.6667 NPC294156
Remote Similarity 0.6667 NPC8302
Remote Similarity 0.6667 NPC41801
Remote Similarity 0.6667 NPC197351
Remote Similarity 0.6646 NPC258222
Remote Similarity 0.6645 NPC13005
Remote Similarity 0.6643 NPC141003
Remote Similarity 0.6643 NPC35344
Remote Similarity 0.6643 NPC329980
Remote Similarity 0.6642 NPC192596
Remote Similarity 0.6642 NPC146530
Remote Similarity 0.6642 NPC97811
Remote Similarity 0.6642 NPC241549
Remote Similarity 0.6627 NPC90984
Remote Similarity 0.6626 NPC18614
Remote Similarity 0.6625 NPC476151
Remote Similarity 0.6623 NPC470225
Remote Similarity 0.6623 NPC114102
Remote Similarity 0.6623 NPC308885
Remote Similarity 0.6623 NPC255550
Remote Similarity 0.6623 NPC27187
Remote Similarity 0.6622 NPC285040
Remote Similarity 0.6622 NPC476254
Remote Similarity 0.6622 NPC131397
Remote Similarity 0.6622 NPC167571
Remote Similarity 0.6622 NPC102540
Remote Similarity 0.6622 NPC207179
Remote Similarity 0.6622 NPC278552
Remote Similarity 0.6622 NPC17809
Remote Similarity 0.6622 NPC188022
Remote Similarity 0.6622 NPC103420
Remote Similarity 0.6621 NPC318357
Remote Similarity 0.6621 NPC45663
Remote Similarity 0.6618 NPC113457
Remote Similarity 0.6601 NPC85435
Remote Similarity 0.66 NPC38604

Drug Structure

External Identifiers

TTD   DIB000477
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  250.08
ALogP  0.0062
MLogP  2.12
XLogP  1.436
HDA  4
HBD  2
Rotatable Bonds  4
TPSA  74.41
RO5 Violation  0