Drug Information

Drug ID:  NPD7924
Drug Name:  itarnafloxin
Molecular Formula:  C35H33FN6O3
Canonical SMILES:  CN1CCC[C@H]1CCN=C(c1cn2c3cc4ccccc4cc3oc3c2c(c1=O)cc(c3N1CCC(C1)c1cnccn1)F)O
Standard InCHI:  InChI=1S/C35H33FN6O3/c1-40-13-4-7-24(40)8-10-39-35(44)26-20-42-29-15-21-5-2-3-6-22(21)16-30(29)45-34-31(42)25(33(26)43)17-27(36)32(34)41-14-9-23(19-41)28-18-37-11-12-38-28/h2-3,5-6,11-12,15-18,20,23-24H,4,7-10,13-14,19H2,1H3,(H,39,44)/t23?,24-/m0/s1
Standard InCHIKey:  WOQIDNWTQOYDLF-CGAIIQECSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7924

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 0.792 NPC208522
Intermediate Similarity 0.7805 NPC49547
Intermediate Similarity 0.7787 NPC74575
Intermediate Similarity 0.7746 NPC470018
Intermediate Similarity 0.7702 NPC329631
Intermediate Similarity 0.7577 NPC53534
Intermediate Similarity 0.754 NPC470022
Intermediate Similarity 0.75 NPC470017
Intermediate Similarity 0.7472 NPC152620
Intermediate Similarity 0.7472 NPC132385
Intermediate Similarity 0.747 NPC472061
Intermediate Similarity 0.7375 NPC329567
Intermediate Similarity 0.7375 NPC330683
Intermediate Similarity 0.7356 NPC137353
Intermediate Similarity 0.7354 NPC72905
Intermediate Similarity 0.7346 NPC270515
Intermediate Similarity 0.7346 NPC63971
Intermediate Similarity 0.7346 NPC91868
Intermediate Similarity 0.7314 NPC470020
Intermediate Similarity 0.7305 NPC101350
Intermediate Similarity 0.7287 NPC473312
Intermediate Similarity 0.7283 NPC258048
Intermediate Similarity 0.7266 NPC235685
Intermediate Similarity 0.7259 NPC142385
Intermediate Similarity 0.724 NPC322482
Intermediate Similarity 0.7188 NPC39370
Intermediate Similarity 0.7186 NPC26543
Intermediate Similarity 0.718 NPC478083
Intermediate Similarity 0.7176 NPC161801
Intermediate Similarity 0.7171 NPC41679
Intermediate Similarity 0.7149 NPC17565
Intermediate Similarity 0.7143 NPC41501
Intermediate Similarity 0.7137 NPC477112
Intermediate Similarity 0.7131 NPC216612
Intermediate Similarity 0.7109 NPC473186
Intermediate Similarity 0.7105 NPC329982
Intermediate Similarity 0.7105 NPC244543
Intermediate Similarity 0.7103 NPC65277
Intermediate Similarity 0.7097 NPC196449
Intermediate Similarity 0.7097 NPC314222
Intermediate Similarity 0.7096 NPC227824
Intermediate Similarity 0.7093 NPC295228
Intermediate Similarity 0.7082 NPC141053
Intermediate Similarity 0.7072 NPC178858
Intermediate Similarity 0.7072 NPC469734
Intermediate Similarity 0.7066 NPC475774
Intermediate Similarity 0.7061 NPC75179
Intermediate Similarity 0.7059 NPC274640
Intermediate Similarity 0.7045 NPC264176
Intermediate Similarity 0.7043 NPC207686
Intermediate Similarity 0.7036 NPC122436
Intermediate Similarity 0.703 NPC67401
Intermediate Similarity 0.7004 NPC260434
Intermediate Similarity 0.7004 NPC474688
Intermediate Similarity 0.7004 NPC476451
Remote Similarity 0.6996 NPC144452
Remote Similarity 0.6992 NPC314954
Remote Similarity 0.6988 NPC253675
Remote Similarity 0.6985 NPC475844
Remote Similarity 0.6985 NPC148889
Remote Similarity 0.6984 NPC225279
Remote Similarity 0.6981 NPC471891
Remote Similarity 0.6977 NPC469554
Remote Similarity 0.6977 NPC101543
Remote Similarity 0.6976 NPC472098
Remote Similarity 0.6962 NPC477549
Remote Similarity 0.6953 NPC195788
Remote Similarity 0.6953 NPC237901
Remote Similarity 0.6953 NPC257851
Remote Similarity 0.6952 NPC478080
Remote Similarity 0.6951 NPC82548
Remote Similarity 0.6932 NPC27041
Remote Similarity 0.6929 NPC210434
Remote Similarity 0.6926 NPC194740
Remote Similarity 0.6923 NPC174758
Remote Similarity 0.692 NPC146976
Remote Similarity 0.692 NPC477066
Remote Similarity 0.692 NPC237740
Remote Similarity 0.6912 NPC191489
Remote Similarity 0.6908 NPC30540
Remote Similarity 0.6905 NPC173080
Remote Similarity 0.6903 NPC133609
Remote Similarity 0.6902 NPC229893
Remote Similarity 0.6902 NPC51388
Remote Similarity 0.6899 NPC24019
Remote Similarity 0.6895 NPC290689
Remote Similarity 0.6894 NPC478081
Remote Similarity 0.6889 NPC478045
Remote Similarity 0.6887 NPC186351
Remote Similarity 0.6887 NPC6215
Remote Similarity 0.6887 NPC478078
Remote Similarity 0.6885 NPC22481
Remote Similarity 0.688 NPC250448
Remote Similarity 0.688 NPC476287
Remote Similarity 0.688 NPC236668
Remote Similarity 0.6877 NPC189079
Remote Similarity 0.6875 NPC472436
Remote Similarity 0.6873 NPC474701
Remote Similarity 0.687 NPC6786
Remote Similarity 0.6867 NPC220337
Remote Similarity 0.6865 NPC476041
Remote Similarity 0.6865 NPC304926
Remote Similarity 0.6856 NPC210296
Remote Similarity 0.6855 NPC260909
Remote Similarity 0.6854 NPC218388
Remote Similarity 0.685 NPC276657
Remote Similarity 0.685 NPC323969
Remote Similarity 0.685 NPC472099
Remote Similarity 0.6844 NPC474183
Remote Similarity 0.6838 NPC184408
Remote Similarity 0.6837 NPC315499
Remote Similarity 0.6834 NPC326363
Remote Similarity 0.6834 NPC278525
Remote Similarity 0.683 NPC478082
Remote Similarity 0.683 NPC477067
Remote Similarity 0.6824 NPC60621
Remote Similarity 0.6823 NPC478009
Remote Similarity 0.6822 NPC157931
Remote Similarity 0.682 NPC172222
Remote Similarity 0.6815 NPC287208
Remote Similarity 0.6812 NPC100734
Remote Similarity 0.6812 NPC315634
Remote Similarity 0.6812 NPC88923
Remote Similarity 0.6811 NPC193267
Remote Similarity 0.6811 NPC213530
Remote Similarity 0.6808 NPC475253
Remote Similarity 0.6806 NPC285343
Remote Similarity 0.6806 NPC15801
Remote Similarity 0.6806 NPC182907
Remote Similarity 0.6806 NPC189903
Remote Similarity 0.6805 NPC15406
Remote Similarity 0.6803 NPC165964
Remote Similarity 0.68 NPC328928
Remote Similarity 0.6798 NPC469727
Remote Similarity 0.6795 NPC471762
Remote Similarity 0.6792 NPC99891
Remote Similarity 0.6791 NPC17437
Remote Similarity 0.6787 NPC61038
Remote Similarity 0.6787 NPC469589
Remote Similarity 0.6784 NPC469439
Remote Similarity 0.678 NPC166722
Remote Similarity 0.6778 NPC183537
Remote Similarity 0.6778 NPC473188
Remote Similarity 0.6773 NPC110182
Remote Similarity 0.6772 NPC303658
Remote Similarity 0.6768 NPC108342
Remote Similarity 0.6768 NPC473187
Remote Similarity 0.6765 NPC85879
Remote Similarity 0.6765 NPC53255
Remote Similarity 0.6765 NPC472435
Remote Similarity 0.6759 NPC274982
Remote Similarity 0.6758 NPC280799
Remote Similarity 0.6755 NPC477861
Remote Similarity 0.6754 NPC475666
Remote Similarity 0.6754 NPC107123
Remote Similarity 0.6752 NPC74619
Remote Similarity 0.6752 NPC284685
Remote Similarity 0.6752 NPC129897
Remote Similarity 0.6749 NPC279589
Remote Similarity 0.6748 NPC211813
Remote Similarity 0.6748 NPC57398
Remote Similarity 0.6746 NPC162530
Remote Similarity 0.6744 NPC473449
Remote Similarity 0.6744 NPC179287
Remote Similarity 0.6743 NPC201508
Remote Similarity 0.6742 NPC184680
Remote Similarity 0.6742 NPC291609
Remote Similarity 0.674 NPC13603
Remote Similarity 0.6739 NPC471978
Remote Similarity 0.6734 NPC175602
Remote Similarity 0.6732 NPC293151
Remote Similarity 0.6731 NPC246381
Remote Similarity 0.673 NPC90875
Remote Similarity 0.673 NPC325976
Remote Similarity 0.6729 NPC81175
Remote Similarity 0.6727 NPC471979
Remote Similarity 0.6727 NPC315467
Remote Similarity 0.6727 NPC473833
Remote Similarity 0.6725 NPC45048
Remote Similarity 0.6721 NPC474916
Remote Similarity 0.6721 NPC245816
Remote Similarity 0.6721 NPC53144
Remote Similarity 0.6721 NPC476138
Remote Similarity 0.672 NPC174672
Remote Similarity 0.6719 NPC132642
Remote Similarity 0.6718 NPC196718
Remote Similarity 0.6718 NPC24370
Remote Similarity 0.6718 NPC319232
Remote Similarity 0.6718 NPC102593
Remote Similarity 0.6718 NPC909
Remote Similarity 0.6718 NPC475338
Remote Similarity 0.6717 NPC131486
Remote Similarity 0.6717 NPC470784
Remote Similarity 0.6717 NPC470785
Remote Similarity 0.6716 NPC472434
Remote Similarity 0.6716 NPC77878
Remote Similarity 0.6716 NPC78609
Remote Similarity 0.6716 NPC81939
Remote Similarity 0.6715 NPC475746
Remote Similarity 0.6706 NPC473310

Drug Structure

External Identifiers

TTD   DIB007945
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  604.26
ALogP  -1.813
MLogP  4.21
XLogP  6.551
HDA  8
HBD  1
Rotatable Bonds  9
TPSA  94.39
RO5 Violation  1