Drug Information

Drug ID:  NPD7279
Drug Name:  Atopaxar
Molecular Formula:  C29H38FN3O5
Canonical SMILES:  CCOc1c(OCC)cc2c(c1F)C(=N)N(C2)CC(=O)c1cc(N2CCOCC2)c(c(c1)C(C)(C)C)OC
Standard InCHI:  InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
Standard InCHIKey:  QWKAUGRRIXBIPO-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7279

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 0.7558 NPC308943
Intermediate Similarity 0.75 NPC154922
Intermediate Similarity 0.7477 NPC55470
Intermediate Similarity 0.7477 NPC222561
Intermediate Similarity 0.7419 NPC207971
Intermediate Similarity 0.7382 NPC476220
Intermediate Similarity 0.7382 NPC160113
Intermediate Similarity 0.7342 NPC113455
Intermediate Similarity 0.7306 NPC268077
Intermediate Similarity 0.7285 NPC100573
Intermediate Similarity 0.7285 NPC207873
Intermediate Similarity 0.7269 NPC193906
Intermediate Similarity 0.7269 NPC71124
Intermediate Similarity 0.7269 NPC23080
Intermediate Similarity 0.7261 NPC270515
Intermediate Similarity 0.7257 NPC476258
Intermediate Similarity 0.7257 NPC304837
Intermediate Similarity 0.725 NPC120239
Intermediate Similarity 0.7244 NPC298449
Intermediate Similarity 0.7169 NPC471489
Intermediate Similarity 0.7163 NPC254957
Intermediate Similarity 0.7156 NPC5374
Intermediate Similarity 0.7156 NPC10732
Intermediate Similarity 0.713 NPC90185
Intermediate Similarity 0.7124 NPC236668
Intermediate Similarity 0.7112 NPC231924
Intermediate Similarity 0.711 NPC17677
Intermediate Similarity 0.71 NPC210434
Intermediate Similarity 0.7093 NPC146976
Intermediate Similarity 0.7087 NPC476069
Intermediate Similarity 0.7074 NPC195120
Intermediate Similarity 0.7074 NPC87560
Intermediate Similarity 0.7072 NPC473422
Intermediate Similarity 0.7064 NPC24019
Intermediate Similarity 0.7048 NPC268223
Intermediate Similarity 0.7046 NPC22481
Intermediate Similarity 0.7031 NPC195636
Intermediate Similarity 0.7026 NPC251071
Intermediate Similarity 0.7009 NPC285254
Intermediate Similarity 0.7004 NPC470481
Intermediate Similarity 0.7004 NPC470482
Remote Similarity 0.6992 NPC278525
Remote Similarity 0.6987 NPC108342
Remote Similarity 0.6984 NPC132385
Remote Similarity 0.6976 NPC153631
Remote Similarity 0.6975 NPC329631
Remote Similarity 0.6971 NPC41501
Remote Similarity 0.6967 NPC85613
Remote Similarity 0.6967 NPC5167
Remote Similarity 0.6959 NPC79213
Remote Similarity 0.6958 NPC189903
Remote Similarity 0.6958 NPC182907
Remote Similarity 0.6952 NPC285941
Remote Similarity 0.694 NPC118154
Remote Similarity 0.694 NPC157983
Remote Similarity 0.6936 NPC476436
Remote Similarity 0.6934 NPC190461
Remote Similarity 0.6933 NPC478075
Remote Similarity 0.6907 NPC13249
Remote Similarity 0.6905 NPC303581
Remote Similarity 0.6905 NPC67978
Remote Similarity 0.6891 NPC474688
Remote Similarity 0.6889 NPC261388
Remote Similarity 0.6883 NPC313327
Remote Similarity 0.6875 NPC90875
Remote Similarity 0.6872 NPC475844
Remote Similarity 0.6872 NPC475133
Remote Similarity 0.6869 NPC179704
Remote Similarity 0.6866 NPC312531
Remote Similarity 0.6864 NPC470018
Remote Similarity 0.6863 NPC470042
Remote Similarity 0.6862 NPC233334
Remote Similarity 0.6862 NPC49547
Remote Similarity 0.686 NPC166722
Remote Similarity 0.6856 NPC116178
Remote Similarity 0.6854 NPC121400
Remote Similarity 0.6853 NPC182853
Remote Similarity 0.6853 NPC134702
Remote Similarity 0.6852 NPC214629
Remote Similarity 0.6849 NPC78284
Remote Similarity 0.6842 NPC284842
Remote Similarity 0.684 NPC308267
Remote Similarity 0.6838 NPC118189
Remote Similarity 0.6838 NPC7560
Remote Similarity 0.6837 NPC249405
Remote Similarity 0.6835 NPC74575
Remote Similarity 0.6826 NPC217903
Remote Similarity 0.6826 NPC30749
Remote Similarity 0.6826 NPC321166
Remote Similarity 0.6822 NPC19175
Remote Similarity 0.6822 NPC27887
Remote Similarity 0.6811 NPC209981
Remote Similarity 0.681 NPC86469
Remote Similarity 0.6808 NPC283810
Remote Similarity 0.6808 NPC287588
Remote Similarity 0.6806 NPC116007
Remote Similarity 0.6804 NPC196231
Remote Similarity 0.6803 NPC210296
Remote Similarity 0.6797 NPC148391
Remote Similarity 0.6792 NPC476429
Remote Similarity 0.6789 NPC124313
Remote Similarity 0.6784 NPC198160
Remote Similarity 0.6783 NPC38237
Remote Similarity 0.6783 NPC159815
Remote Similarity 0.6776 NPC207283
Remote Similarity 0.6776 NPC84164
Remote Similarity 0.6773 NPC302001
Remote Similarity 0.677 NPC475147
Remote Similarity 0.6769 NPC25961
Remote Similarity 0.6766 NPC76478
Remote Similarity 0.6765 NPC470480
Remote Similarity 0.6753 NPC114468
Remote Similarity 0.6746 NPC318068
Remote Similarity 0.6745 NPC227683
Remote Similarity 0.6744 NPC149285
Remote Similarity 0.6743 NPC320088
Remote Similarity 0.6741 NPC25897
Remote Similarity 0.674 NPC246140
Remote Similarity 0.674 NPC195787
Remote Similarity 0.6739 NPC471532
Remote Similarity 0.6735 NPC119134
Remote Similarity 0.6731 NPC24954
Remote Similarity 0.6728 NPC276674
Remote Similarity 0.6728 NPC33902
Remote Similarity 0.6727 NPC63152
Remote Similarity 0.6726 NPC124302
Remote Similarity 0.6726 NPC46744
Remote Similarity 0.6726 NPC70290
Remote Similarity 0.6726 NPC14622
Remote Similarity 0.6726 NPC473460
Remote Similarity 0.6726 NPC100863
Remote Similarity 0.6726 NPC215098
Remote Similarity 0.6726 NPC73020
Remote Similarity 0.6724 NPC2905
Remote Similarity 0.6723 NPC225279
Remote Similarity 0.672 NPC137353
Remote Similarity 0.6716 NPC58661
Remote Similarity 0.6715 NPC118804
Remote Similarity 0.6713 NPC115906
Remote Similarity 0.6712 NPC174783
Remote Similarity 0.6711 NPC212123
Remote Similarity 0.6711 NPC16249
Remote Similarity 0.671 NPC305542
Remote Similarity 0.6698 NPC472163
Remote Similarity 0.6697 NPC21425
Remote Similarity 0.6696 NPC269449
Remote Similarity 0.6696 NPC207239
Remote Similarity 0.6695 NPC128476
Remote Similarity 0.6695 NPC234772
Remote Similarity 0.6693 NPC129897
Remote Similarity 0.6682 NPC471604
Remote Similarity 0.6682 NPC66909
Remote Similarity 0.668 NPC142385
Remote Similarity 0.668 NPC15406
Remote Similarity 0.6667 NPC39103
Remote Similarity 0.6667 NPC191489
Remote Similarity 0.6667 NPC120671
Remote Similarity 0.6667 NPC72788
Remote Similarity 0.6667 NPC253675
Remote Similarity 0.6667 NPC74216
Remote Similarity 0.6667 NPC250960
Remote Similarity 0.6667 NPC119669
Remote Similarity 0.6667 NPC226652
Remote Similarity 0.6667 NPC71539
Remote Similarity 0.6667 NPC144452
Remote Similarity 0.6667 NPC314100
Remote Similarity 0.6667 NPC295479
Remote Similarity 0.6667 NPC208898
Remote Similarity 0.6667 NPC2770
Remote Similarity 0.6667 NPC220241
Remote Similarity 0.6653 NPC208522
Remote Similarity 0.6653 NPC266994
Remote Similarity 0.6653 NPC10653
Remote Similarity 0.6653 NPC318525
Remote Similarity 0.6653 NPC183537
Remote Similarity 0.6653 NPC139373
Remote Similarity 0.6652 NPC234933
Remote Similarity 0.6652 NPC112937
Remote Similarity 0.6651 NPC222524
Remote Similarity 0.6651 NPC73280
Remote Similarity 0.6651 NPC83511
Remote Similarity 0.6651 NPC35680
Remote Similarity 0.664 NPC469722
Remote Similarity 0.664 NPC72905
Remote Similarity 0.664 NPC303374
Remote Similarity 0.664 NPC469451
Remote Similarity 0.6639 NPC94842
Remote Similarity 0.6639 NPC223242
Remote Similarity 0.6637 NPC477258
Remote Similarity 0.6637 NPC470023
Remote Similarity 0.6637 NPC311781
Remote Similarity 0.6636 NPC141440
Remote Similarity 0.6636 NPC474904
Remote Similarity 0.6625 NPC257851
Remote Similarity 0.6624 NPC280799
Remote Similarity 0.6624 NPC329830
Remote Similarity 0.6623 NPC470020
Remote Similarity 0.6622 NPC317727
Remote Similarity 0.6622 NPC212163
Remote Similarity 0.6619 NPC476569

Drug Structure

External Identifiers

TTD   DNCL001872
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10459564
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  527.28
ALogP  1.3562
MLogP  3.66
XLogP  4.88
HDA  5
HBD  1
Rotatable Bonds  17
TPSA  84.32
RO5 Violation  0