Drug ID:   | NPD3485 |
Drug Name:   | |
Molecular Formula:   | C19H22N4O2 |
Canonical SMILES:   | COC(=Nc1cccc(c1CNc1cccn2c1nc(c2C)C)C)O |
Standard InCHI:   | InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24) |
Standard InCHIKey:   | NZQTVUWEPPDOKK-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 |
---|---|---|
High Similarity | 0.858 | NPC317054 |
Intermediate Similarity | 0.7921 | NPC470203 |
Intermediate Similarity | 0.7865 | NPC470204 |
Intermediate Similarity | 0.774 | NPC476219 |
Intermediate Similarity | 0.774 | NPC476297 |
Intermediate Similarity | 0.7624 | NPC225018 |
Intermediate Similarity | 0.7611 | NPC300238 |
Intermediate Similarity | 0.7569 | NPC122141 |
Intermediate Similarity | 0.7514 | NPC321911 |
Intermediate Similarity | 0.7487 | NPC108011 |
Intermediate Similarity | 0.7458 | NPC469811 |
Intermediate Similarity | 0.7458 | NPC179787 |
Intermediate Similarity | 0.7458 | NPC201380 |
Intermediate Similarity | 0.745 | NPC469308 |
Intermediate Similarity | 0.7401 | NPC63545 |
Intermediate Similarity | 0.7389 | NPC325903 |
Intermediate Similarity | 0.7382 | NPC307191 |
Intermediate Similarity | 0.736 | NPC470111 |
Intermediate Similarity | 0.7333 | NPC469975 |
Intermediate Similarity | 0.7318 | NPC282531 |
Intermediate Similarity | 0.7317 | NPC116555 |
Intermediate Similarity | 0.7312 | NPC49217 |
Intermediate Similarity | 0.7268 | NPC236711 |
Intermediate Similarity | 0.7263 | NPC114209 |
Intermediate Similarity | 0.7253 | NPC120070 |
Intermediate Similarity | 0.724 | NPC16659 |
Intermediate Similarity | 0.7228 | NPC56765 |
Intermediate Similarity | 0.7204 | NPC478182 |
Intermediate Similarity | 0.7204 | NPC317105 |
Intermediate Similarity | 0.7204 | NPC478184 |
Intermediate Similarity | 0.7188 | NPC265710 |
Intermediate Similarity | 0.7182 | NPC40070 |
Intermediate Similarity | 0.7177 | NPC471603 |
Intermediate Similarity | 0.7151 | NPC314372 |
Intermediate Similarity | 0.7151 | NPC204141 |
Intermediate Similarity | 0.7143 | NPC194411 |
Intermediate Similarity | 0.7143 | NPC282247 |
Intermediate Similarity | 0.7135 | NPC42483 |
Intermediate Similarity | 0.7135 | NPC190296 |
Intermediate Similarity | 0.7135 | NPC68354 |
Intermediate Similarity | 0.7129 | NPC54981 |
Intermediate Similarity | 0.7123 | NPC267811 |
Intermediate Similarity | 0.712 | NPC275305 |
Intermediate Similarity | 0.712 | NPC37423 |
Intermediate Similarity | 0.7119 | NPC115611 |
Intermediate Similarity | 0.7112 | NPC90723 |
Intermediate Similarity | 0.7111 | NPC143872 |
Intermediate Similarity | 0.7105 | NPC82331 |
Intermediate Similarity | 0.7097 | NPC44773 |
Intermediate Similarity | 0.7097 | NPC215584 |
Intermediate Similarity | 0.7088 | NPC105818 |
Intermediate Similarity | 0.7088 | NPC24678 |
Intermediate Similarity | 0.7083 | NPC474958 |
Intermediate Similarity | 0.7083 | NPC280852 |
Intermediate Similarity | 0.7083 | NPC130570 |
Intermediate Similarity | 0.7062 | NPC110126 |
Intermediate Similarity | 0.7062 | NPC73767 |
Intermediate Similarity | 0.7052 | NPC471322 |
Intermediate Similarity | 0.7047 | NPC473380 |
Intermediate Similarity | 0.7047 | NPC240088 |
Intermediate Similarity | 0.7043 | NPC92796 |
Intermediate Similarity | 0.7043 | NPC135141 |
Intermediate Similarity | 0.7043 | NPC318065 |
Intermediate Similarity | 0.7043 | NPC293487 |
Intermediate Similarity | 0.7043 | NPC206819 |
Intermediate Similarity | 0.7027 | NPC158055 |
Intermediate Similarity | 0.7022 | NPC469784 |
Intermediate Similarity | 0.7022 | NPC469767 |
Intermediate Similarity | 0.7022 | NPC469779 |
Intermediate Similarity | 0.7022 | NPC469761 |
Intermediate Similarity | 0.7022 | NPC469780 |
Intermediate Similarity | 0.7022 | NPC469783 |
Intermediate Similarity | 0.7022 | NPC469768 |
Intermediate Similarity | 0.7021 | NPC311276 |
Intermediate Similarity | 0.7011 | NPC469763 |
Intermediate Similarity | 0.7011 | NPC73952 |
Intermediate Similarity | 0.7011 | NPC469765 |
Intermediate Similarity | 0.7011 | NPC469786 |
Intermediate Similarity | 0.7011 | NPC25008 |
Intermediate Similarity | 0.7011 | NPC469760 |
Intermediate Similarity | 0.7011 | NPC259644 |
Intermediate Similarity | 0.701 | NPC215795 |
Intermediate Similarity | 0.701 | NPC176199 |
Intermediate Similarity | 0.7 | NPC69843 |
Remote Similarity | 0.6995 | NPC53947 |
Remote Similarity | 0.6989 | NPC286427 |
Remote Similarity | 0.6989 | NPC469762 |
Remote Similarity | 0.6986 | NPC71238 |
Remote Similarity | 0.6983 | NPC469766 |
Remote Similarity | 0.6978 | NPC471957 |
Remote Similarity | 0.6973 | NPC212376 |
Remote Similarity | 0.6973 | NPC75540 |
Remote Similarity | 0.6973 | NPC70922 |
Remote Similarity | 0.6973 | NPC211572 |
Remote Similarity | 0.6973 | NPC80597 |
Remote Similarity | 0.6961 | NPC265576 |
Remote Similarity | 0.6961 | NPC159856 |
Remote Similarity | 0.6957 | NPC470233 |
Remote Similarity | 0.6952 | NPC477591 |
Remote Similarity | 0.6952 | NPC41257 |
Remote Similarity | 0.6949 | NPC105127 |
Remote Similarity | 0.6949 | NPC84911 |
Remote Similarity | 0.6947 | NPC478183 |
Remote Similarity | 0.6935 | NPC51054 |
Remote Similarity | 0.6935 | NPC469785 |
Remote Similarity | 0.6923 | NPC288838 |
Remote Similarity | 0.6923 | NPC12649 |
Remote Similarity | 0.6919 | NPC476341 |
Remote Similarity | 0.6916 | NPC39092 |
Remote Similarity | 0.6909 | NPC107160 |
Remote Similarity | 0.6904 | NPC48938 |
Remote Similarity | 0.69 | NPC472289 |
Remote Similarity | 0.6898 | NPC129721 |
Remote Similarity | 0.6897 | NPC282398 |
Remote Similarity | 0.6895 | NPC274229 |
Remote Similarity | 0.6893 | NPC96102 |
Remote Similarity | 0.6893 | NPC261195 |
Remote Similarity | 0.6893 | NPC29886 |
Remote Similarity | 0.6888 | NPC24864 |
Remote Similarity | 0.6884 | NPC62749 |
Remote Similarity | 0.6878 | NPC478185 |
Remote Similarity | 0.6875 | NPC91895 |
Remote Similarity | 0.6875 | NPC32534 |
Remote Similarity | 0.6872 | NPC104483 |
Remote Similarity | 0.6869 | NPC284678 |
Remote Similarity | 0.6866 | NPC95783 |
Remote Similarity | 0.6859 | NPC160105 |
Remote Similarity | 0.6859 | NPC474561 |
Remote Similarity | 0.6859 | NPC49954 |
Remote Similarity | 0.6859 | NPC56233 |
Remote Similarity | 0.6856 | NPC471579 |
Remote Similarity | 0.6854 | NPC251722 |
Remote Similarity | 0.6854 | NPC314102 |
Remote Similarity | 0.6854 | NPC150259 |
Remote Similarity | 0.6842 | NPC295452 |
Remote Similarity | 0.6842 | NPC171393 |
Remote Similarity | 0.6842 | NPC40779 |
Remote Similarity | 0.6836 | NPC198988 |
Remote Similarity | 0.6828 | NPC200214 |
Remote Similarity | 0.6823 | NPC201700 |
Remote Similarity | 0.6823 | NPC63751 |
Remote Similarity | 0.682 | NPC250178 |
Remote Similarity | 0.681 | NPC475288 |
Remote Similarity | 0.68 | NPC94752 |
Remote Similarity | 0.6798 | NPC325252 |
Remote Similarity | 0.6798 | NPC216159 |
Remote Similarity | 0.6789 | NPC282231 |
Remote Similarity | 0.6788 | NPC97343 |
Remote Similarity | 0.6786 | NPC59269 |
Remote Similarity | 0.6782 | NPC231536 |
Remote Similarity | 0.6774 | NPC216713 |
Remote Similarity | 0.6769 | NPC469938 |
Remote Similarity | 0.6768 | NPC191415 |
Remote Similarity | 0.6761 | NPC101165 |
Remote Similarity | 0.6761 | NPC82295 |
Remote Similarity | 0.676 | NPC125746 |
Remote Similarity | 0.6753 | NPC470498 |
Remote Similarity | 0.6751 | NPC11126 |
Remote Similarity | 0.675 | NPC15102 |
Remote Similarity | 0.6744 | NPC27740 |
Remote Similarity | 0.6741 | NPC470323 |
Remote Similarity | 0.674 | NPC279081 |
Remote Similarity | 0.674 | NPC59084 |
Remote Similarity | 0.6737 | NPC279918 |
Remote Similarity | 0.6734 | NPC102755 |
Remote Similarity | 0.6734 | NPC471609 |
Remote Similarity | 0.6726 | NPC156003 |
Remote Similarity | 0.6722 | NPC169433 |
Remote Similarity | 0.672 | NPC216643 |
Remote Similarity | 0.672 | NPC33421 |
Remote Similarity | 0.6718 | NPC314603 |
Remote Similarity | 0.6716 | NPC304187 |
Remote Similarity | 0.6716 | NPC324149 |
Remote Similarity | 0.6716 | NPC473342 |
Remote Similarity | 0.6716 | NPC477166 |
Remote Similarity | 0.6716 | NPC477167 |
Remote Similarity | 0.6711 | NPC267078 |
Remote Similarity | 0.6711 | NPC30540 |
Remote Similarity | 0.6711 | NPC935 |
Remote Similarity | 0.6703 | NPC473868 |
Remote Similarity | 0.6703 | NPC63157 |
Remote Similarity | 0.67 | NPC228835 |
Remote Similarity | 0.6696 | NPC116622 |
Remote Similarity | 0.6685 | NPC88097 |
Remote Similarity | 0.6685 | NPC470440 |
Remote Similarity | 0.6684 | NPC54988 |
Remote Similarity | 0.6683 | NPC233936 |
Remote Similarity | 0.6682 | NPC473376 |
Remote Similarity | 0.6681 | NPC474357 |
Remote Similarity | 0.6667 | NPC160666 |
Remote Similarity | 0.6667 | NPC280290 |
Remote Similarity | 0.6667 | NPC194640 |
Remote Similarity | 0.6667 | NPC247987 |
Remote Similarity | 0.6667 | NPC20144 |
Remote Similarity | 0.6667 | NPC476464 |
Remote Similarity | 0.6667 | NPC213468 |
Remote Similarity | 0.6651 | NPC242923 |
Remote Similarity | 0.665 | NPC472109 |
Remote Similarity | 0.665 | NPC472110 |
Remote Similarity | 0.6648 | NPC296437 |
TTD   | DIB002951 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 338.17 |
ALogP   | 1.6969 |
MLogP   | 2.89 |
XLogP   | 4.732 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 71.15 |
RO5 Violation   | 0 |