Drug Information

Drug ID:  NPD4850
Drug Name:  Osi-930
Molecular Formula:  C22H16F3N3O2S
Canonical SMILES:  O=C(c1sccc1NCc1ccnc2c1cccc2)Nc1ccc(cc1)OC(F)(F)F
Standard InCHI:  InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)
Standard InCHIKey:  FGTCROZDHDSNIO-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4850

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 0.7511 NPC323969
Intermediate Similarity 0.75 NPC153467
Intermediate Similarity 0.7333 NPC101350
Intermediate Similarity 0.7319 NPC157931
Intermediate Similarity 0.7292 NPC235685
Intermediate Similarity 0.7269 NPC196718
Intermediate Similarity 0.7265 NPC122436
Intermediate Similarity 0.7257 NPC82548
Intermediate Similarity 0.7208 NPC24802
Intermediate Similarity 0.7197 NPC102593
Intermediate Similarity 0.7173 NPC257851
Intermediate Similarity 0.7162 NPC208284
Intermediate Similarity 0.7156 NPC76748
Intermediate Similarity 0.7155 NPC27041
Intermediate Similarity 0.7137 NPC276657
Intermediate Similarity 0.7136 NPC307963
Intermediate Similarity 0.7125 NPC49547
Intermediate Similarity 0.7124 NPC285558
Intermediate Similarity 0.7123 NPC92111
Intermediate Similarity 0.711 NPC296527
Intermediate Similarity 0.7107 NPC477549
Intermediate Similarity 0.7105 NPC287208
Intermediate Similarity 0.7098 NPC176538
Intermediate Similarity 0.7083 NPC260434
Intermediate Similarity 0.7074 NPC174672
Intermediate Similarity 0.7071 NPC471762
Intermediate Similarity 0.7071 NPC66777
Intermediate Similarity 0.7061 NPC193238
Intermediate Similarity 0.7054 NPC207686
Intermediate Similarity 0.7043 NPC471304
Intermediate Similarity 0.7039 NPC322064
Intermediate Similarity 0.7029 NPC74575
Intermediate Similarity 0.7029 NPC478078
Intermediate Similarity 0.7028 NPC91868
Intermediate Similarity 0.7028 NPC63971
Intermediate Similarity 0.7023 NPC222592
Intermediate Similarity 0.7023 NPC168486
Intermediate Similarity 0.7 NPC174758
Remote Similarity 0.6976 NPC208522
Remote Similarity 0.697 NPC470020
Remote Similarity 0.6968 NPC138370
Remote Similarity 0.6955 NPC141053
Remote Similarity 0.6949 NPC74360
Remote Similarity 0.6947 NPC19872
Remote Similarity 0.6936 NPC469727
Remote Similarity 0.6935 NPC142385
Remote Similarity 0.6933 NPC216612
Remote Similarity 0.6929 NPC53534
Remote Similarity 0.692 NPC251090
Remote Similarity 0.6907 NPC96321
Remote Similarity 0.6897 NPC167860
Remote Similarity 0.6897 NPC123976
Remote Similarity 0.6897 NPC309845
Remote Similarity 0.6883 NPC171787
Remote Similarity 0.688 NPC266931
Remote Similarity 0.687 NPC15801
Remote Similarity 0.6861 NPC99666
Remote Similarity 0.6861 NPC324149
Remote Similarity 0.6857 NPC253675
Remote Similarity 0.6853 NPC161801
Remote Similarity 0.6849 NPC472099
Remote Similarity 0.6846 NPC470018
Remote Similarity 0.6844 NPC477516
Remote Similarity 0.6842 NPC232727
Remote Similarity 0.6838 NPC219087
Remote Similarity 0.6835 NPC264285
Remote Similarity 0.6833 NPC322482
Remote Similarity 0.6826 NPC475070
Remote Similarity 0.6822 NPC274982
Remote Similarity 0.6822 NPC170114
Remote Similarity 0.682 NPC60621
Remote Similarity 0.6816 NPC476460
Remote Similarity 0.6814 NPC267928
Remote Similarity 0.6814 NPC90229
Remote Similarity 0.6813 NPC178858
Remote Similarity 0.6812 NPC211813
Remote Similarity 0.681 NPC266249
Remote Similarity 0.6809 NPC236668
Remote Similarity 0.6807 NPC193267
Remote Similarity 0.6807 NPC213530
Remote Similarity 0.6803 NPC477112
Remote Similarity 0.6802 NPC240384
Remote Similarity 0.6798 NPC26543
Remote Similarity 0.6798 NPC315957
Remote Similarity 0.6798 NPC121772
Remote Similarity 0.6797 NPC300156
Remote Similarity 0.6797 NPC45190
Remote Similarity 0.6792 NPC16352
Remote Similarity 0.679 NPC311906
Remote Similarity 0.6789 NPC182222
Remote Similarity 0.6787 NPC148889
Remote Similarity 0.6784 NPC474916
Remote Similarity 0.678 NPC146976
Remote Similarity 0.678 NPC470549
Remote Similarity 0.6776 NPC279189
Remote Similarity 0.6776 NPC200553
Remote Similarity 0.6773 NPC78609
Remote Similarity 0.677 NPC13880
Remote Similarity 0.6769 NPC152620
Remote Similarity 0.6767 NPC270918
Remote Similarity 0.676 NPC72905
Remote Similarity 0.6757 NPC74382
Remote Similarity 0.6757 NPC206251
Remote Similarity 0.6756 NPC198673
Remote Similarity 0.6752 NPC123839
Remote Similarity 0.6742 NPC282103
Remote Similarity 0.674 NPC77555
Remote Similarity 0.674 NPC156704
Remote Similarity 0.6738 NPC476465
Remote Similarity 0.6736 NPC168209
Remote Similarity 0.6726 NPC103119
Remote Similarity 0.6725 NPC329793
Remote Similarity 0.6725 NPC234197
Remote Similarity 0.6722 NPC478141
Remote Similarity 0.6721 NPC314954
Remote Similarity 0.6711 NPC168911
Remote Similarity 0.6711 NPC67288
Remote Similarity 0.671 NPC223427
Remote Similarity 0.671 NPC317701
Remote Similarity 0.671 NPC476138
Remote Similarity 0.671 NPC245816
Remote Similarity 0.671 NPC475774
Remote Similarity 0.6707 NPC473186
Remote Similarity 0.6697 NPC477003
Remote Similarity 0.6696 NPC134079
Remote Similarity 0.6695 NPC110182
Remote Similarity 0.6695 NPC183777
Remote Similarity 0.6695 NPC473041
Remote Similarity 0.6694 NPC162002
Remote Similarity 0.6693 NPC270515
Remote Similarity 0.6693 NPC303374
Remote Similarity 0.6682 NPC278434
Remote Similarity 0.6681 NPC118832
Remote Similarity 0.6681 NPC5145
Remote Similarity 0.6681 NPC165349
Remote Similarity 0.6681 NPC329708
Remote Similarity 0.6681 NPC287437
Remote Similarity 0.6681 NPC47059
Remote Similarity 0.6681 NPC264166
Remote Similarity 0.6681 NPC274291
Remote Similarity 0.668 NPC216369
Remote Similarity 0.668 NPC153400
Remote Similarity 0.6667 NPC470022
Remote Similarity 0.6667 NPC295898
Remote Similarity 0.6667 NPC314002
Remote Similarity 0.6667 NPC476287
Remote Similarity 0.6667 NPC473814
Remote Similarity 0.6667 NPC74153
Remote Similarity 0.6667 NPC78767
Remote Similarity 0.6653 NPC220851
Remote Similarity 0.6653 NPC305984
Remote Similarity 0.6653 NPC39370
Remote Similarity 0.6653 NPC243633
Remote Similarity 0.6653 NPC174489
Remote Similarity 0.6653 NPC175150
Remote Similarity 0.6652 NPC224327
Remote Similarity 0.6652 NPC213308
Remote Similarity 0.6652 NPC176127
Remote Similarity 0.6652 NPC220765
Remote Similarity 0.6652 NPC315491
Remote Similarity 0.6652 NPC45459
Remote Similarity 0.6641 NPC137353
Remote Similarity 0.6641 NPC132385
Remote Similarity 0.6641 NPC258048
Remote Similarity 0.6639 NPC237740
Remote Similarity 0.6638 NPC131887
Remote Similarity 0.6638 NPC200836
Remote Similarity 0.6638 NPC239954
Remote Similarity 0.6638 NPC143325
Remote Similarity 0.6637 NPC171171
Remote Similarity 0.6637 NPC133140
Remote Similarity 0.6637 NPC195268
Remote Similarity 0.6636 NPC164228
Remote Similarity 0.6635 NPC26850
Remote Similarity 0.6627 NPC295228
Remote Similarity 0.6627 NPC39092
Remote Similarity 0.6624 NPC243850
Remote Similarity 0.6624 NPC26679
Remote Similarity 0.6622 NPC204717
Remote Similarity 0.6621 NPC284775
Remote Similarity 0.6614 NPC475816
Remote Similarity 0.6613 NPC180504
Remote Similarity 0.6612 NPC280799
Remote Similarity 0.6612 NPC310118
Remote Similarity 0.6611 NPC152768
Remote Similarity 0.6611 NPC36405
Remote Similarity 0.6611 NPC148183
Remote Similarity 0.6609 NPC74413
Remote Similarity 0.6608 NPC326422
Remote Similarity 0.6608 NPC304203
Remote Similarity 0.66 NPC26641
Remote Similarity 0.6598 NPC269270
Remote Similarity 0.6598 NPC245348
Remote Similarity 0.6594 NPC272483
Remote Similarity 0.6586 NPC97902
Remote Similarity 0.6584 NPC210434
Remote Similarity 0.6581 NPC323345
Remote Similarity 0.6581 NPC470164
Remote Similarity 0.6581 NPC175602
Remote Similarity 0.6581 NPC82053

Drug Structure

External Identifiers

TTD   DCL000352
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9868037
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  443.09
ALogP  1.6315
MLogP  2.89
XLogP  6.582
HDA  4
HBD  2
Rotatable Bonds  11
TPSA  91.49
RO5 Violation  1