Drug Information

Drug ID:  NPD2285
Drug Name:  
Molecular Formula:  C17H10Cl2F3N3O3
Canonical SMILES:  COc1ccc(c2c1nc(cc2)C(F)(F)F)C(=O)N=c1c(Cl)cn(cc1Cl)O
Standard InCHI:  InChI=1S/C17H10Cl2F3N3O3/c1-28-12-4-2-9(8-3-5-13(17(20,21)22)23-14(8)12)16(26)24-15-10(18)6-25(27)7-11(15)19/h2-7,27H,1H3
Standard InCHIKey:  NPGREARFJMFTDF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2285

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 0.7964 NPC470018
Intermediate Similarity 0.7928 NPC74575
Intermediate Similarity 0.7867 NPC49547
Intermediate Similarity 0.7841 NPC470017
Intermediate Similarity 0.7814 NPC470020
Intermediate Similarity 0.7807 NPC470022
Intermediate Similarity 0.7748 NPC216612
Intermediate Similarity 0.7665 NPC474688
Intermediate Similarity 0.7658 NPC225279
Intermediate Similarity 0.7608 NPC230403
Intermediate Similarity 0.7607 NPC208522
Intermediate Similarity 0.7598 NPC329631
Intermediate Similarity 0.7597 NPC72905
Intermediate Similarity 0.7595 NPC137353
Intermediate Similarity 0.7593 NPC193238
Intermediate Similarity 0.7589 NPC144452
Intermediate Similarity 0.7586 NPC41501
Intermediate Similarity 0.7564 NPC142385
Intermediate Similarity 0.7511 NPC270515
Intermediate Similarity 0.75 NPC274640
Intermediate Similarity 0.75 NPC472061
Intermediate Similarity 0.7479 NPC475844
Intermediate Similarity 0.7475 NPC118511
Intermediate Similarity 0.7466 NPC236668
Intermediate Similarity 0.7456 NPC257851
Intermediate Similarity 0.7455 NPC288987
Intermediate Similarity 0.7432 NPC146976
Intermediate Similarity 0.7376 NPC187501
Intermediate Similarity 0.7359 NPC474701
Intermediate Similarity 0.7357 NPC210434
Intermediate Similarity 0.7325 NPC322482
Intermediate Similarity 0.7318 NPC287208
Intermediate Similarity 0.7309 NPC39500
Intermediate Similarity 0.7301 NPC17565
Intermediate Similarity 0.7301 NPC208084
Intermediate Similarity 0.7287 NPC132385
Intermediate Similarity 0.7269 NPC280714
Intermediate Similarity 0.7265 NPC253675
Intermediate Similarity 0.7257 NPC184408
Intermediate Similarity 0.7257 NPC131885
Intermediate Similarity 0.7253 NPC473186
Intermediate Similarity 0.7249 NPC65277
Intermediate Similarity 0.7249 NPC51388
Intermediate Similarity 0.7248 NPC295898
Intermediate Similarity 0.7232 NPC162530
Intermediate Similarity 0.7229 NPC157931
Intermediate Similarity 0.722 NPC146418
Intermediate Similarity 0.7198 NPC471762
Intermediate Similarity 0.7198 NPC66777
Intermediate Similarity 0.7191 NPC39370
Intermediate Similarity 0.719 NPC42591
Intermediate Similarity 0.7188 NPC264176
Intermediate Similarity 0.7167 NPC24019
Intermediate Similarity 0.7162 NPC82548
Intermediate Similarity 0.7143 NPC179287
Intermediate Similarity 0.7137 NPC293151
Intermediate Similarity 0.7136 NPC475774
Intermediate Similarity 0.713 NPC174758
Intermediate Similarity 0.7124 NPC194740
Intermediate Similarity 0.7124 NPC246381
Intermediate Similarity 0.7113 NPC148889
Intermediate Similarity 0.7111 NPC474428
Intermediate Similarity 0.7111 NPC38237
Intermediate Similarity 0.7105 NPC173080
Intermediate Similarity 0.7105 NPC174576
Intermediate Similarity 0.71 NPC205372
Intermediate Similarity 0.7098 NPC199667
Intermediate Similarity 0.7094 NPC278525
Intermediate Similarity 0.7093 NPC274982
Intermediate Similarity 0.7082 NPC478078
Intermediate Similarity 0.708 NPC324361
Intermediate Similarity 0.7079 NPC177404
Intermediate Similarity 0.7076 NPC22481
Intermediate Similarity 0.7075 NPC194040
Intermediate Similarity 0.7069 NPC473449
Intermediate Similarity 0.7061 NPC473513
Intermediate Similarity 0.7059 NPC476138
Intermediate Similarity 0.7059 NPC245816
Intermediate Similarity 0.7056 NPC144381
Intermediate Similarity 0.7054 NPC473181
Intermediate Similarity 0.7053 NPC312872
Intermediate Similarity 0.7046 NPC90875
Intermediate Similarity 0.7043 NPC323969
Intermediate Similarity 0.7034 NPC233334
Intermediate Similarity 0.7031 NPC303658
Intermediate Similarity 0.7019 NPC84347
Intermediate Similarity 0.7018 NPC267928
Intermediate Similarity 0.7017 NPC108342
Intermediate Similarity 0.7013 NPC280799
Intermediate Similarity 0.7009 NPC140296
Intermediate Similarity 0.7004 NPC232225
Remote Similarity 0.6992 NPC260434
Remote Similarity 0.6991 NPC220337
Remote Similarity 0.6987 NPC182907
Remote Similarity 0.6987 NPC189903
Remote Similarity 0.6975 NPC34770
Remote Similarity 0.6974 NPC16066
Remote Similarity 0.6974 NPC118228
Remote Similarity 0.6972 NPC470023
Remote Similarity 0.697 NPC472099
Remote Similarity 0.6964 NPC321428
Remote Similarity 0.696 NPC472098
Remote Similarity 0.6953 NPC94842
Remote Similarity 0.6947 NPC471304
Remote Similarity 0.6947 NPC269367
Remote Similarity 0.6941 NPC470021
Remote Similarity 0.6931 NPC26850
Remote Similarity 0.693 NPC476287
Remote Similarity 0.693 NPC242928
Remote Similarity 0.6923 NPC21638
Remote Similarity 0.692 NPC300156
Remote Similarity 0.692 NPC45190
Remote Similarity 0.6914 NPC15406
Remote Similarity 0.6913 NPC305984
Remote Similarity 0.6912 NPC133140
Remote Similarity 0.6912 NPC195268
Remote Similarity 0.6908 NPC53534
Remote Similarity 0.6903 NPC174672
Remote Similarity 0.6901 NPC210296
Remote Similarity 0.6898 NPC161801
Remote Similarity 0.6892 NPC470586
Remote Similarity 0.6889 NPC249583
Remote Similarity 0.6889 NPC4687
Remote Similarity 0.6888 NPC166722
Remote Similarity 0.6887 NPC474798
Remote Similarity 0.6886 NPC473180
Remote Similarity 0.6883 NPC67401
Remote Similarity 0.6881 NPC198673
Remote Similarity 0.688 NPC122436
Remote Similarity 0.6872 NPC84164
Remote Similarity 0.6872 NPC166712
Remote Similarity 0.6872 NPC207283
Remote Similarity 0.6867 NPC303374
Remote Similarity 0.6866 NPC26872
Remote Similarity 0.6862 NPC172222
Remote Similarity 0.6862 NPC141053
Remote Similarity 0.6857 NPC58209
Remote Similarity 0.6854 NPC176127
Remote Similarity 0.6853 NPC298436
Remote Similarity 0.6847 NPC234197
Remote Similarity 0.6846 NPC6786
Remote Similarity 0.6846 NPC235685
Remote Similarity 0.6844 NPC470164
Remote Similarity 0.6844 NPC160100
Remote Similarity 0.6844 NPC323345
Remote Similarity 0.6844 NPC304183
Remote Similarity 0.6842 NPC203373
Remote Similarity 0.6842 NPC87413
Remote Similarity 0.6833 NPC168911
Remote Similarity 0.6833 NPC239954
Remote Similarity 0.6828 NPC185782
Remote Similarity 0.6824 NPC469439
Remote Similarity 0.6822 NPC84478
Remote Similarity 0.682 NPC196718
Remote Similarity 0.6818 NPC101350
Remote Similarity 0.6816 NPC124313
Remote Similarity 0.6814 NPC283117
Remote Similarity 0.6814 NPC53344
Remote Similarity 0.6812 NPC94157
Remote Similarity 0.6812 NPC26679
Remote Similarity 0.681 NPC96321
Remote Similarity 0.681 NPC303225
Remote Similarity 0.681 NPC473041
Remote Similarity 0.6808 NPC206201
Remote Similarity 0.6804 NPC475190
Remote Similarity 0.6802 NPC476582
Remote Similarity 0.6802 NPC476578
Remote Similarity 0.6802 NPC4071
Remote Similarity 0.6802 NPC287437
Remote Similarity 0.6802 NPC128823
Remote Similarity 0.68 NPC329708
Remote Similarity 0.68 NPC165349
Remote Similarity 0.68 NPC264166
Remote Similarity 0.68 NPC118832
Remote Similarity 0.68 NPC274291
Remote Similarity 0.68 NPC47059
Remote Similarity 0.6792 NPC472168
Remote Similarity 0.6786 NPC66815
Remote Similarity 0.6781 NPC74360
Remote Similarity 0.678 NPC97746
Remote Similarity 0.6778 NPC477112
Remote Similarity 0.6776 NPC208364
Remote Similarity 0.6774 NPC26543
Remote Similarity 0.6773 NPC318068
Remote Similarity 0.6765 NPC311906
Remote Similarity 0.6763 NPC182222
Remote Similarity 0.6762 NPC119134
Remote Similarity 0.6759 NPC204385
Remote Similarity 0.6751 NPC200888
Remote Similarity 0.675 NPC102593
Remote Similarity 0.6749 NPC30540
Remote Similarity 0.6747 NPC183537
Remote Similarity 0.6747 NPC77878
Remote Similarity 0.6746 NPC314940
Remote Similarity 0.6746 NPC473764
Remote Similarity 0.674 NPC270918
Remote Similarity 0.6739 NPC308137
Remote Similarity 0.6739 NPC310211
Remote Similarity 0.6738 NPC46561
Remote Similarity 0.6735 NPC124300

Drug Structure

External Identifiers

TTD   DNC004167
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9802841
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  431.01
ALogP  0.3549
MLogP  2.12
XLogP  4.017
HDA  3
HBD  1
Rotatable Bonds  11
TPSA  75.02
RO5 Violation  0