Drug ID:   | NPD4023 |
Drug Name:   | |
Molecular Formula:   | C20H24FN5O |
Canonical SMILES:   | COc1cncnc1N1CCN(CC1)CCCc1c[nH]c2c1cc(F)cc2 |
Standard InCHI:   | InChI=1S/C20H24FN5O/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18/h4-5,11-14,23H,2-3,6-10H2,1H3 |
Standard InCHIKey:   | NRLXAYBZNVHRFL-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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 | 0.7742 | NPC470203 |
Intermediate Similarity | 0.7696 | NPC317054 |
Intermediate Similarity | 0.7688 | NPC470204 |
Intermediate Similarity | 0.765 | NPC470233 |
Intermediate Similarity | 0.7526 | NPC49217 |
Intermediate Similarity | 0.75 | NPC122141 |
Intermediate Similarity | 0.7476 | NPC469308 |
Intermediate Similarity | 0.7473 | NPC476219 |
Intermediate Similarity | 0.7453 | NPC471603 |
Intermediate Similarity | 0.7449 | NPC16659 |
Intermediate Similarity | 0.7431 | NPC130570 |
Intermediate Similarity | 0.7398 | NPC265710 |
Intermediate Similarity | 0.7351 | NPC321911 |
Intermediate Similarity | 0.7346 | NPC116555 |
Intermediate Similarity | 0.7343 | NPC19872 |
Intermediate Similarity | 0.733 | NPC317105 |
Intermediate Similarity | 0.7326 | NPC325903 |
Intermediate Similarity | 0.7297 | NPC179787 |
Intermediate Similarity | 0.7297 | NPC469811 |
Intermediate Similarity | 0.7297 | NPC201380 |
Intermediate Similarity | 0.7283 | NPC204141 |
Intermediate Similarity | 0.7259 | NPC240088 |
Intermediate Similarity | 0.7259 | NPC473380 |
Intermediate Similarity | 0.7243 | NPC63545 |
Intermediate Similarity | 0.7243 | NPC143872 |
Intermediate Similarity | 0.7236 | NPC307191 |
Intermediate Similarity | 0.7235 | NPC267811 |
Intermediate Similarity | 0.7219 | NPC40070 |
Intermediate Similarity | 0.7208 | NPC280852 |
Intermediate Similarity | 0.7198 | NPC73767 |
Intermediate Similarity | 0.7198 | NPC110126 |
Intermediate Similarity | 0.7196 | NPC476297 |
Intermediate Similarity | 0.7189 | NPC314372 |
Intermediate Similarity | 0.7188 | NPC225018 |
Intermediate Similarity | 0.7174 | NPC190296 |
Intermediate Similarity | 0.7164 | NPC284678 |
Intermediate Similarity | 0.7163 | NPC265576 |
Intermediate Similarity | 0.7158 | NPC469768 |
Intermediate Similarity | 0.7158 | NPC469784 |
Intermediate Similarity | 0.7158 | NPC469779 |
Intermediate Similarity | 0.7158 | NPC469780 |
Intermediate Similarity | 0.7158 | NPC469761 |
Intermediate Similarity | 0.7158 | NPC469767 |
Intermediate Similarity | 0.7158 | NPC469783 |
Intermediate Similarity | 0.7156 | NPC245816 |
Intermediate Similarity | 0.7156 | NPC476138 |
Intermediate Similarity | 0.7143 | NPC314954 |
Intermediate Similarity | 0.7128 | NPC24678 |
Intermediate Similarity | 0.7128 | NPC105818 |
Intermediate Similarity | 0.7128 | NPC53947 |
Intermediate Similarity | 0.712 | NPC236711 |
Intermediate Similarity | 0.712 | NPC469766 |
Intermediate Similarity | 0.7118 | NPC30540 |
Intermediate Similarity | 0.7104 | NPC88097 |
Intermediate Similarity | 0.7088 | NPC84911 |
Intermediate Similarity | 0.7088 | NPC105127 |
Intermediate Similarity | 0.7083 | NPC135141 |
Intermediate Similarity | 0.7083 | NPC92796 |
Intermediate Similarity | 0.7083 | NPC56765 |
Intermediate Similarity | 0.7071 | NPC471579 |
Intermediate Similarity | 0.7062 | NPC311276 |
Intermediate Similarity | 0.7059 | NPC288838 |
Intermediate Similarity | 0.7053 | NPC469763 |
Intermediate Similarity | 0.7053 | NPC469760 |
Intermediate Similarity | 0.7053 | NPC469765 |
Intermediate Similarity | 0.7053 | NPC73952 |
Intermediate Similarity | 0.7053 | NPC469786 |
Intermediate Similarity | 0.7053 | NPC25008 |
Intermediate Similarity | 0.7053 | NPC259644 |
Intermediate Similarity | 0.7044 | NPC15102 |
Intermediate Similarity | 0.7033 | NPC261195 |
Intermediate Similarity | 0.7033 | NPC29886 |
Intermediate Similarity | 0.7033 | NPC96102 |
Intermediate Similarity | 0.7016 | NPC212376 |
Intermediate Similarity | 0.7016 | NPC80597 |
Intermediate Similarity | 0.7016 | NPC75540 |
Intermediate Similarity | 0.7016 | NPC70922 |
Intermediate Similarity | 0.7016 | NPC211572 |
Intermediate Similarity | 0.7005 | NPC159856 |
Remote Similarity | 0.6995 | NPC474880 |
Remote Similarity | 0.6995 | NPC221786 |
Remote Similarity | 0.6995 | NPC475990 |
Remote Similarity | 0.6995 | NPC108011 |
Remote Similarity | 0.698 | NPC233936 |
Remote Similarity | 0.6979 | NPC469785 |
Remote Similarity | 0.6978 | NPC132631 |
Remote Similarity | 0.6978 | NPC198988 |
Remote Similarity | 0.6978 | NPC103687 |
Remote Similarity | 0.6974 | NPC21174 |
Remote Similarity | 0.6974 | NPC271797 |
Remote Similarity | 0.6973 | NPC115611 |
Remote Similarity | 0.697 | NPC82331 |
Remote Similarity | 0.697 | NPC470498 |
Remote Similarity | 0.6965 | NPC12649 |
Remote Similarity | 0.6963 | NPC200214 |
Remote Similarity | 0.6959 | NPC215584 |
Remote Similarity | 0.6959 | NPC44773 |
Remote Similarity | 0.6959 | NPC229173 |
Remote Similarity | 0.6955 | NPC470731 |
Remote Similarity | 0.6954 | NPC63751 |
Remote Similarity | 0.6953 | NPC171393 |
Remote Similarity | 0.6953 | NPC295452 |
Remote Similarity | 0.6953 | NPC39092 |
Remote Similarity | 0.695 | NPC474958 |
Remote Similarity | 0.6946 | NPC48938 |
Remote Similarity | 0.6943 | NPC216643 |
Remote Similarity | 0.6943 | NPC469762 |
Remote Similarity | 0.6942 | NPC472289 |
Remote Similarity | 0.694 | NPC325252 |
Remote Similarity | 0.6931 | NPC21605 |
Remote Similarity | 0.6931 | NPC471957 |
Remote Similarity | 0.693 | NPC475288 |
Remote Similarity | 0.6927 | NPC17273 |
Remote Similarity | 0.6927 | NPC94752 |
Remote Similarity | 0.6927 | NPC135601 |
Remote Similarity | 0.6927 | NPC141612 |
Remote Similarity | 0.6923 | NPC324149 |
Remote Similarity | 0.6919 | NPC194411 |
Remote Similarity | 0.6915 | NPC68354 |
Remote Similarity | 0.6915 | NPC470440 |
Remote Similarity | 0.6915 | NPC59269 |
Remote Similarity | 0.6912 | NPC467063 |
Remote Similarity | 0.6908 | NPC231536 |
Remote Similarity | 0.6907 | NPC206819 |
Remote Similarity | 0.6907 | NPC300238 |
Remote Similarity | 0.6907 | NPC318065 |
Remote Similarity | 0.6904 | NPC49954 |
Remote Similarity | 0.6904 | NPC160105 |
Remote Similarity | 0.6904 | NPC474561 |
Remote Similarity | 0.69 | NPC275305 |
Remote Similarity | 0.69 | NPC37423 |
Remote Similarity | 0.69 | NPC101543 |
Remote Similarity | 0.69 | NPC469554 |
Remote Similarity | 0.6895 | NPC26679 |
Remote Similarity | 0.6888 | NPC478182 |
Remote Similarity | 0.6888 | NPC40779 |
Remote Similarity | 0.6888 | NPC90723 |
Remote Similarity | 0.6888 | NPC478184 |
Remote Similarity | 0.6887 | NPC476167 |
Remote Similarity | 0.6886 | NPC69843 |
Remote Similarity | 0.6882 | NPC279081 |
Remote Similarity | 0.6882 | NPC59084 |
Remote Similarity | 0.6881 | NPC167860 |
Remote Similarity | 0.6881 | NPC123976 |
Remote Similarity | 0.6881 | NPC11126 |
Remote Similarity | 0.6878 | NPC99939 |
Remote Similarity | 0.6878 | NPC251936 |
Remote Similarity | 0.6878 | NPC308931 |
Remote Similarity | 0.6878 | NPC472027 |
Remote Similarity | 0.6872 | NPC267928 |
Remote Similarity | 0.687 | NPC180504 |
Remote Similarity | 0.6866 | NPC476465 |
Remote Similarity | 0.6864 | NPC282247 |
Remote Similarity | 0.6856 | NPC470323 |
Remote Similarity | 0.6856 | NPC286427 |
Remote Similarity | 0.6854 | NPC176538 |
Remote Similarity | 0.6849 | NPC54981 |
Remote Similarity | 0.6845 | NPC473868 |
Remote Similarity | 0.6845 | NPC63157 |
Remote Similarity | 0.6842 | NPC114209 |
Remote Similarity | 0.6842 | NPC470111 |
Remote Similarity | 0.684 | NPC192315 |
Remote Similarity | 0.6839 | NPC120070 |
Remote Similarity | 0.6839 | NPC477815 |
Remote Similarity | 0.6837 | NPC478185 |
Remote Similarity | 0.6837 | NPC282231 |
Remote Similarity | 0.6835 | NPC185782 |
Remote Similarity | 0.6829 | NPC228835 |
Remote Similarity | 0.6826 | NPC935 |
Remote Similarity | 0.6826 | NPC267078 |
Remote Similarity | 0.6822 | NPC232727 |
Remote Similarity | 0.6821 | NPC41257 |
Remote Similarity | 0.682 | NPC166492 |
Remote Similarity | 0.682 | NPC56271 |
Remote Similarity | 0.682 | NPC473362 |
Remote Similarity | 0.6818 | NPC153980 |
Remote Similarity | 0.6818 | NPC6865 |
Remote Similarity | 0.6814 | NPC191415 |
Remote Similarity | 0.6813 | NPC82295 |
Remote Similarity | 0.6811 | NPC314102 |
Remote Similarity | 0.6811 | NPC251722 |
Remote Similarity | 0.6811 | NPC125746 |
Remote Similarity | 0.681 | NPC474180 |
Remote Similarity | 0.681 | NPC188821 |
Remote Similarity | 0.6806 | NPC282531 |
Remote Similarity | 0.6806 | NPC470500 |
Remote Similarity | 0.6806 | NPC475070 |
Remote Similarity | 0.6806 | NPC285558 |
Remote Similarity | 0.6802 | NPC470732 |
Remote Similarity | 0.6802 | NPC471192 |
Remote Similarity | 0.6802 | NPC247987 |
Remote Similarity | 0.6798 | NPC176199 |
Remote Similarity | 0.6798 | NPC215795 |
Remote Similarity | 0.6797 | NPC474357 |
Remote Similarity | 0.6794 | NPC92111 |
Remote Similarity | 0.6792 | NPC167710 |
Remote Similarity | 0.6791 | NPC230002 |
Remote Similarity | 0.6791 | NPC2949 |
Remote Similarity | 0.6791 | NPC284635 |
Remote Similarity | 0.6787 | NPC473757 |
Molecular Weight   | 369.20 |
ALogP   | -0.1337 |
MLogP   | 2.89 |
XLogP   | 2.16 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 57.28 |
RO5 Violation   | 0 |