Drug Information

Drug ID:  NPD6711
Drug Name:  Radotinib
Molecular Formula:  C27H21F3N8O
Canonical SMILES:  Cc1ncn(c1)c1cc(N=C(c2ccc(c(c2)Nc2nccc(n2)c2nccnc2)C)O)cc(c1)C(F)(F)F
Standard InCHI:  InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
Standard InCHIKey:  DUPWHXBITIZIKZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6711

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 0.7549 NPC472289
Intermediate Similarity 0.7546 NPC471603
Intermediate Similarity 0.7523 NPC130570
Intermediate Similarity 0.7414 NPC39092
Intermediate Similarity 0.7378 NPC103687
Intermediate Similarity 0.7378 NPC132631
Intermediate Similarity 0.7302 NPC475070
Intermediate Similarity 0.7264 NPC317054
Intermediate Similarity 0.7252 NPC304926
Intermediate Similarity 0.7252 NPC476041
Intermediate Similarity 0.722 NPC48938
Intermediate Similarity 0.7195 NPC282247
Intermediate Similarity 0.719 NPC324149
Intermediate Similarity 0.7183 NPC265576
Intermediate Similarity 0.7163 NPC254762
Intermediate Similarity 0.7118 NPC107160
Intermediate Similarity 0.7114 NPC164664
Intermediate Similarity 0.7046 NPC171393
Intermediate Similarity 0.7046 NPC295452
Intermediate Similarity 0.7044 NPC313791
Intermediate Similarity 0.7041 NPC476219
Intermediate Similarity 0.701 NPC288445
Intermediate Similarity 0.7005 NPC477891
Remote Similarity 0.6961 NPC208060
Remote Similarity 0.696 NPC213530
Remote Similarity 0.696 NPC193267
Remote Similarity 0.6955 NPC475288
Remote Similarity 0.695 NPC470203
Remote Similarity 0.6944 NPC474916
Remote Similarity 0.6938 NPC284678
Remote Similarity 0.6923 NPC166492
Remote Similarity 0.6923 NPC473362
Remote Similarity 0.6912 NPC105758
Remote Similarity 0.6912 NPC476686
Remote Similarity 0.6912 NPC476688
Remote Similarity 0.691 NPC116622
Remote Similarity 0.6909 NPC470505
Remote Similarity 0.6909 NPC470500
Remote Similarity 0.6906 NPC5145
Remote Similarity 0.6905 NPC15102
Remote Similarity 0.69 NPC470204
Remote Similarity 0.69 NPC131718
Remote Similarity 0.6897 NPC278874
Remote Similarity 0.6893 NPC203754
Remote Similarity 0.6893 NPC150048
Remote Similarity 0.6893 NPC280852
Remote Similarity 0.6892 NPC477111
Remote Similarity 0.6849 NPC469308
Remote Similarity 0.6849 NPC30540
Remote Similarity 0.6845 NPC297034
Remote Similarity 0.6838 NPC69843
Remote Similarity 0.6837 NPC282531
Remote Similarity 0.6832 NPC317105
Remote Similarity 0.6832 NPC476118
Remote Similarity 0.683 NPC123976
Remote Similarity 0.683 NPC167860
Remote Similarity 0.682 NPC477861
Remote Similarity 0.6812 NPC250178
Remote Similarity 0.6806 NPC195314
Remote Similarity 0.6802 NPC477113
Remote Similarity 0.6795 NPC156003
Remote Similarity 0.6789 NPC212213
Remote Similarity 0.6784 NPC476297
Remote Similarity 0.6782 NPC225018
Remote Similarity 0.6782 NPC224632
Remote Similarity 0.6781 NPC2497
Remote Similarity 0.6777 NPC472294
Remote Similarity 0.6776 NPC95783
Remote Similarity 0.6774 NPC63109
Remote Similarity 0.6765 NPC49217
Remote Similarity 0.6762 NPC144114
Remote Similarity 0.6758 NPC476167
Remote Similarity 0.6753 NPC216221
Remote Similarity 0.6752 NPC6215
Remote Similarity 0.6749 NPC102423
Remote Similarity 0.6747 NPC74619
Remote Similarity 0.6741 NPC116555
Remote Similarity 0.6738 NPC313884
Remote Similarity 0.6738 NPC98371
Remote Similarity 0.6737 NPC21461
Remote Similarity 0.6734 NPC325903
Remote Similarity 0.6733 NPC122141
Remote Similarity 0.6726 NPC54981
Remote Similarity 0.6726 NPC242923
Remote Similarity 0.6725 NPC469727
Remote Similarity 0.6723 NPC314954
Remote Similarity 0.6712 NPC192315
Remote Similarity 0.6711 NPC250835
Remote Similarity 0.671 NPC77022
Remote Similarity 0.67 NPC120070
Remote Similarity 0.6699 NPC59269
Remote Similarity 0.6683 NPC92796
Remote Similarity 0.6683 NPC135141
Remote Similarity 0.6681 NPC251936
Remote Similarity 0.6667 NPC211813
Remote Similarity 0.6652 NPC267811
Remote Similarity 0.665 NPC469765
Remote Similarity 0.665 NPC63751
Remote Similarity 0.665 NPC25008
Remote Similarity 0.665 NPC259644
Remote Similarity 0.665 NPC469760
Remote Similarity 0.665 NPC73952
Remote Similarity 0.665 NPC469786
Remote Similarity 0.665 NPC469763
Remote Similarity 0.665 NPC317430
Remote Similarity 0.6638 NPC214980
Remote Similarity 0.6636 NPC99666
Remote Similarity 0.6636 NPC171171
Remote Similarity 0.6636 NPC239954
Remote Similarity 0.6633 NPC40070
Remote Similarity 0.6625 NPC295228
Remote Similarity 0.6623 NPC149014
Remote Similarity 0.6623 NPC473310
Remote Similarity 0.662 NPC108011
Remote Similarity 0.662 NPC231536
Remote Similarity 0.6617 NPC212376
Remote Similarity 0.6617 NPC70922
Remote Similarity 0.6617 NPC80597
Remote Similarity 0.6617 NPC75540
Remote Similarity 0.6617 NPC211572
Remote Similarity 0.6616 NPC201380
Remote Similarity 0.6616 NPC179787
Remote Similarity 0.6609 NPC471506
Remote Similarity 0.6606 NPC198673
Remote Similarity 0.6604 NPC233936
Remote Similarity 0.6603 NPC471579
Remote Similarity 0.66 NPC470233
Remote Similarity 0.6599 NPC472066
Remote Similarity 0.6599 NPC472031
Remote Similarity 0.6599 NPC472067
Remote Similarity 0.6597 NPC160666
Remote Similarity 0.6597 NPC476451
Remote Similarity 0.6593 NPC71238
Remote Similarity 0.6593 NPC314957
Remote Similarity 0.6592 NPC57398
Remote Similarity 0.6588 NPC215795
Remote Similarity 0.6588 NPC176199
Remote Similarity 0.6585 NPC478184
Remote Similarity 0.6585 NPC478182
Remote Similarity 0.6583 NPC321911
Remote Similarity 0.658 NPC173344
Remote Similarity 0.6579 NPC208284
Remote Similarity 0.6577 NPC176538
Remote Similarity 0.6569 NPC215584
Remote Similarity 0.6569 NPC25899
Remote Similarity 0.6569 NPC44773
Remote Similarity 0.6566 NPC63545
Remote Similarity 0.6564 NPC476116
Remote Similarity 0.6562 NPC53144
Remote Similarity 0.6562 NPC200836
Remote Similarity 0.6561 NPC168911
Remote Similarity 0.6558 NPC62749
Remote Similarity 0.6555 NPC472123
Remote Similarity 0.6552 NPC129721
Remote Similarity 0.655 NPC24678
Remote Similarity 0.655 NPC105818
Remote Similarity 0.655 NPC193370
Remote Similarity 0.6545 NPC242209
Remote Similarity 0.6542 NPC204717
Remote Similarity 0.654 NPC151939
Remote Similarity 0.654 NPC326575
Remote Similarity 0.6538 NPC194411
Remote Similarity 0.6537 NPC477110
Remote Similarity 0.6533 NPC469811
Remote Similarity 0.6533 NPC470111
Remote Similarity 0.653 NPC329541
Remote Similarity 0.6526 NPC314394
Remote Similarity 0.6526 NPC307191
Remote Similarity 0.6524 NPC469938
Remote Similarity 0.6522 NPC160105
Remote Similarity 0.6522 NPC474561
Remote Similarity 0.6522 NPC473757
Remote Similarity 0.6522 NPC49954
Remote Similarity 0.652 NPC300238
Remote Similarity 0.6518 NPC472068
Remote Similarity 0.6517 NPC469975
Remote Similarity 0.6516 NPC229332
Remote Similarity 0.6516 NPC77555
Remote Similarity 0.6512 NPC314002
Remote Similarity 0.6509 NPC27041
Remote Similarity 0.6509 NPC232340
Remote Similarity 0.6507 NPC124636
Remote Similarity 0.6505 NPC311276
Remote Similarity 0.6505 NPC97367
Remote Similarity 0.6504 NPC476124
Remote Similarity 0.6504 NPC476121
Remote Similarity 0.6502 NPC41679
Remote Similarity 0.6502 NPC23420
Remote Similarity 0.6502 NPC303820
Remote Similarity 0.6502 NPC19872
Remote Similarity 0.6502 NPC106771
Remote Similarity 0.6502 NPC205254
Remote Similarity 0.6502 NPC469785
Remote Similarity 0.6502 NPC249040
Remote Similarity 0.65 NPC101543
Remote Similarity 0.65 NPC469554
Remote Similarity 0.6495 NPC472110
Remote Similarity 0.6495 NPC472109
Remote Similarity 0.6495 NPC220765
Remote Similarity 0.649 NPC201700

Drug Structure

External Identifiers

TTD   DIB007414
DrugBank   DB12323
ChEMBL  
IUPHAR/BPS   7814
PharmaGKB  
KEGG Drug  
PubChem CID   16063245
ChEBI  
CAS Number  926037-48-1

Drug Properties

Molecular Weight  530.18
ALogP  1.6908
MLogP  3.11
XLogP  5.933
HDA  9
HBD  2
Rotatable Bonds  13
TPSA  113.48
RO5 Violation  1