Drug ID:   | NPD6958 |
Drug Name:   | Nilotinib |
Molecular Formula:   | C28H22F3N7O |
Canonical SMILES:   | Cc1ncn(c1)c1cc(N=C(c2ccc(c(c2)Nc2nccc(n2)c2cccnc2)C)O)cc(c1)C(F)(F)F |
Standard InCHI:   | InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) |
Standard InCHIKey:   | HHZIURLSWUIHRB-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; ChEMBL; IUPHAR/BPS |
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.
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 | 0.7635 | NPC472289 |
Intermediate Similarity | 0.7628 | NPC471603 |
Intermediate Similarity | 0.7602 | NPC130570 |
Intermediate Similarity | 0.7489 | NPC39092 |
Intermediate Similarity | 0.7455 | NPC132631 |
Intermediate Similarity | 0.7455 | NPC103687 |
Intermediate Similarity | 0.7383 | NPC475070 |
Intermediate Similarity | 0.735 | NPC317054 |
Intermediate Similarity | 0.733 | NPC304926 |
Intermediate Similarity | 0.733 | NPC476041 |
Intermediate Similarity | 0.7304 | NPC48938 |
Intermediate Similarity | 0.7273 | NPC324149 |
Intermediate Similarity | 0.7273 | NPC282247 |
Intermediate Similarity | 0.7264 | NPC265576 |
Intermediate Similarity | 0.7246 | NPC254762 |
Intermediate Similarity | 0.72 | NPC164664 |
Intermediate Similarity | 0.7129 | NPC313791 |
Intermediate Similarity | 0.7128 | NPC476219 |
Intermediate Similarity | 0.7119 | NPC295452 |
Intermediate Similarity | 0.7119 | NPC171393 |
Intermediate Similarity | 0.7118 | NPC107160 |
Intermediate Similarity | 0.7087 | NPC477891 |
Intermediate Similarity | 0.7044 | NPC208060 |
Intermediate Similarity | 0.7035 | NPC193267 |
Intermediate Similarity | 0.7035 | NPC213530 |
Intermediate Similarity | 0.7035 | NPC470203 |
Intermediate Similarity | 0.7032 | NPC475288 |
Intermediate Similarity | 0.7023 | NPC474916 |
Intermediate Similarity | 0.7019 | NPC284678 |
Intermediate Similarity | 0.701 | NPC288445 |
Intermediate Similarity | 0.7 | NPC166492 |
Intermediate Similarity | 0.7 | NPC473362 |
Remote Similarity | 0.6995 | NPC476688 |
Remote Similarity | 0.6995 | NPC476686 |
Remote Similarity | 0.6995 | NPC105758 |
Remote Similarity | 0.6986 | NPC15102 |
Remote Similarity | 0.6986 | NPC470500 |
Remote Similarity | 0.6986 | NPC470505 |
Remote Similarity | 0.6985 | NPC131718 |
Remote Similarity | 0.6985 | NPC470204 |
Remote Similarity | 0.6983 | NPC116622 |
Remote Similarity | 0.6982 | NPC5145 |
Remote Similarity | 0.698 | NPC278874 |
Remote Similarity | 0.6976 | NPC280852 |
Remote Similarity | 0.6976 | NPC203754 |
Remote Similarity | 0.6976 | NPC150048 |
Remote Similarity | 0.6968 | NPC477111 |
Remote Similarity | 0.6927 | NPC469308 |
Remote Similarity | 0.6927 | NPC297034 |
Remote Similarity | 0.692 | NPC30540 |
Remote Similarity | 0.6915 | NPC317105 |
Remote Similarity | 0.6906 | NPC167860 |
Remote Similarity | 0.6906 | NPC123976 |
Remote Similarity | 0.6891 | NPC477861 |
Remote Similarity | 0.6884 | NPC195314 |
Remote Similarity | 0.6878 | NPC477113 |
Remote Similarity | 0.6869 | NPC476297 |
Remote Similarity | 0.6867 | NPC156003 |
Remote Similarity | 0.6866 | NPC225018 |
Remote Similarity | 0.6866 | NPC224632 |
Remote Similarity | 0.6866 | NPC212213 |
Remote Similarity | 0.6857 | NPC472294 |
Remote Similarity | 0.6854 | NPC95783 |
Remote Similarity | 0.6853 | NPC2497 |
Remote Similarity | 0.6847 | NPC49217 |
Remote Similarity | 0.6842 | NPC63109 |
Remote Similarity | 0.6842 | NPC144114 |
Remote Similarity | 0.6838 | NPC69843 |
Remote Similarity | 0.6837 | NPC282531 |
Remote Similarity | 0.6835 | NPC476167 |
Remote Similarity | 0.6832 | NPC102423 |
Remote Similarity | 0.6832 | NPC476118 |
Remote Similarity | 0.6826 | NPC216221 |
Remote Similarity | 0.6824 | NPC6215 |
Remote Similarity | 0.6818 | NPC325903 |
Remote Similarity | 0.6816 | NPC116555 |
Remote Similarity | 0.6816 | NPC122141 |
Remote Similarity | 0.6815 | NPC74619 |
Remote Similarity | 0.6812 | NPC250178 |
Remote Similarity | 0.681 | NPC313884 |
Remote Similarity | 0.681 | NPC98371 |
Remote Similarity | 0.6798 | NPC469727 |
Remote Similarity | 0.6795 | NPC314954 |
Remote Similarity | 0.6789 | NPC192315 |
Remote Similarity | 0.6784 | NPC250835 |
Remote Similarity | 0.6783 | NPC77022 |
Remote Similarity | 0.6779 | NPC59269 |
Remote Similarity | 0.6766 | NPC92796 |
Remote Similarity | 0.6766 | NPC135141 |
Remote Similarity | 0.6754 | NPC251936 |
Remote Similarity | 0.6742 | NPC211813 |
Remote Similarity | 0.6737 | NPC21461 |
Remote Similarity | 0.6734 | NPC469786 |
Remote Similarity | 0.6734 | NPC73952 |
Remote Similarity | 0.6734 | NPC259644 |
Remote Similarity | 0.6734 | NPC469760 |
Remote Similarity | 0.6734 | NPC469763 |
Remote Similarity | 0.6734 | NPC469765 |
Remote Similarity | 0.6734 | NPC25008 |
Remote Similarity | 0.6732 | NPC63751 |
Remote Similarity | 0.6732 | NPC317430 |
Remote Similarity | 0.6726 | NPC54981 |
Remote Similarity | 0.6726 | NPC242923 |
Remote Similarity | 0.6725 | NPC267811 |
Remote Similarity | 0.6717 | NPC40070 |
Remote Similarity | 0.6714 | NPC171171 |
Remote Similarity | 0.6713 | NPC99666 |
Remote Similarity | 0.6712 | NPC239954 |
Remote Similarity | 0.6709 | NPC214980 |
Remote Similarity | 0.6701 | NPC201380 |
Remote Similarity | 0.6701 | NPC179787 |
Remote Similarity | 0.67 | NPC120070 |
Remote Similarity | 0.67 | NPC75540 |
Remote Similarity | 0.67 | NPC70922 |
Remote Similarity | 0.67 | NPC212376 |
Remote Similarity | 0.67 | NPC211572 |
Remote Similarity | 0.67 | NPC80597 |
Remote Similarity | 0.6698 | NPC108011 |
Remote Similarity | 0.6698 | NPC231536 |
Remote Similarity | 0.6696 | NPC149014 |
Remote Similarity | 0.6696 | NPC473310 |
Remote Similarity | 0.6695 | NPC295228 |
Remote Similarity | 0.6683 | NPC471579 |
Remote Similarity | 0.6683 | NPC470233 |
Remote Similarity | 0.6682 | NPC198673 |
Remote Similarity | 0.6682 | NPC233936 |
Remote Similarity | 0.6681 | NPC471506 |
Remote Similarity | 0.6667 | NPC321911 |
Remote Similarity | 0.6667 | NPC478184 |
Remote Similarity | 0.6667 | NPC476451 |
Remote Similarity | 0.6667 | NPC215795 |
Remote Similarity | 0.6667 | NPC472066 |
Remote Similarity | 0.6667 | NPC478182 |
Remote Similarity | 0.6667 | NPC176199 |
Remote Similarity | 0.6667 | NPC57398 |
Remote Similarity | 0.6667 | NPC472031 |
Remote Similarity | 0.6667 | NPC314957 |
Remote Similarity | 0.6667 | NPC472067 |
Remote Similarity | 0.6652 | NPC176538 |
Remote Similarity | 0.6652 | NPC208284 |
Remote Similarity | 0.6652 | NPC173344 |
Remote Similarity | 0.665 | NPC63545 |
Remote Similarity | 0.665 | NPC44773 |
Remote Similarity | 0.665 | NPC215584 |
Remote Similarity | 0.6637 | NPC200836 |
Remote Similarity | 0.6637 | NPC476116 |
Remote Similarity | 0.6637 | NPC53144 |
Remote Similarity | 0.6636 | NPC168911 |
Remote Similarity | 0.6636 | NPC62749 |
Remote Similarity | 0.6635 | NPC472123 |
Remote Similarity | 0.6634 | NPC129721 |
Remote Similarity | 0.6633 | NPC105818 |
Remote Similarity | 0.6633 | NPC24678 |
Remote Similarity | 0.6623 | NPC193370 |
Remote Similarity | 0.6621 | NPC242209 |
Remote Similarity | 0.662 | NPC204717 |
Remote Similarity | 0.6619 | NPC151939 |
Remote Similarity | 0.6619 | NPC326575 |
Remote Similarity | 0.6618 | NPC194411 |
Remote Similarity | 0.6616 | NPC470111 |
Remote Similarity | 0.6616 | NPC469811 |
Remote Similarity | 0.6609 | NPC477110 |
Remote Similarity | 0.6606 | NPC329541 |
Remote Similarity | 0.6604 | NPC307191 |
Remote Similarity | 0.6604 | NPC314394 |
Remote Similarity | 0.6603 | NPC469938 |
Remote Similarity | 0.6602 | NPC160105 |
Remote Similarity | 0.6602 | NPC49954 |
Remote Similarity | 0.6602 | NPC474561 |
Remote Similarity | 0.6597 | NPC160666 |
Remote Similarity | 0.6594 | NPC473757 |
Remote Similarity | 0.6593 | NPC71238 |
Remote Similarity | 0.6591 | NPC229332 |
Remote Similarity | 0.6591 | NPC77555 |
Remote Similarity | 0.6589 | NPC314002 |
Remote Similarity | 0.6585 | NPC472068 |
Remote Similarity | 0.6585 | NPC311276 |
Remote Similarity | 0.6585 | NPC97367 |
Remote Similarity | 0.6584 | NPC469785 |
Remote Similarity | 0.658 | NPC27041 |
Remote Similarity | 0.6579 | NPC124636 |
Remote Similarity | 0.6578 | NPC476124 |
Remote Similarity | 0.6578 | NPC476121 |
Remote Similarity | 0.6577 | NPC106771 |
Remote Similarity | 0.6577 | NPC205254 |
Remote Similarity | 0.6577 | NPC249040 |
Remote Similarity | 0.6577 | NPC19872 |
Remote Similarity | 0.6577 | NPC23420 |
Remote Similarity | 0.6577 | NPC303820 |
Remote Similarity | 0.6573 | NPC472109 |
Remote Similarity | 0.6573 | NPC220765 |
Remote Similarity | 0.6573 | NPC472110 |
Remote Similarity | 0.657 | NPC201700 |
Remote Similarity | 0.657 | NPC41679 |
Remote Similarity | 0.6569 | NPC469554 |
Remote Similarity | 0.6569 | NPC25899 |
Remote Similarity | 0.6569 | NPC101543 |
Remote Similarity | 0.6558 | NPC94752 |
Remote Similarity | 0.6557 | NPC16659 |
Remote Similarity | 0.6557 | NPC24864 |
TTD   | DCL000360 |
DrugBank   | DB04868 |
ChEMBL   | CHEMBL255863 |
IUPHAR/BPS   | 5697 |
PharmaGKB   | PA165958345 |
KEGG Drug   | |
PubChem CID   | 644241 |
ChEBI   | 52172 |
CAS Number   | 641571-10-0 |
Molecular Weight   | 529.18 |
ALogP   | 1.6908 |
MLogP   | 3.33 |
XLogP   | 6.944 |
HDA   | 8 |
HBD   | 2 |
Rotatable Bonds   | 13 |
TPSA   | 100.59 |
RO5 Violation   | 1 |