Drug ID:   | NPD4612 |
Drug Name:   | AZD-0865 |
Molecular Formula:   | C21H26N4O2 |
Canonical SMILES:   | OCCN=C(c1cc(NCc2c(C)cccc2C)c2n(c1)c(C)c(n2)C)O |
Standard InCHI:   | InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) |
Standard InCHIKey:   | GHVIMBCFLRTFHI-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.8085 | NPC317054 |
Intermediate Similarity | 0.7885 | NPC471603 |
Intermediate Similarity | 0.7742 | NPC107160 |
Intermediate Similarity | 0.7664 | NPC250178 |
Intermediate Similarity | 0.7653 | NPC48938 |
Intermediate Similarity | 0.7604 | NPC130570 |
Intermediate Similarity | 0.755 | NPC472289 |
Intermediate Similarity | 0.7512 | NPC282247 |
Intermediate Similarity | 0.7412 | NPC39092 |
Intermediate Similarity | 0.7399 | NPC160666 |
Intermediate Similarity | 0.738 | NPC469975 |
Intermediate Similarity | 0.7336 | NPC295452 |
Intermediate Similarity | 0.7336 | NPC171393 |
Intermediate Similarity | 0.7292 | NPC470203 |
Intermediate Similarity | 0.729 | NPC5145 |
Intermediate Similarity | 0.7264 | NPC284678 |
Intermediate Similarity | 0.7254 | NPC102423 |
Intermediate Similarity | 0.7244 | NPC21461 |
Intermediate Similarity | 0.724 | NPC470204 |
Intermediate Similarity | 0.7208 | NPC313791 |
Intermediate Similarity | 0.7179 | NPC49217 |
Intermediate Similarity | 0.7177 | NPC265576 |
Intermediate Similarity | 0.7176 | NPC54981 |
Intermediate Similarity | 0.7176 | NPC242923 |
Intermediate Similarity | 0.7171 | NPC95783 |
Intermediate Similarity | 0.7164 | NPC314394 |
Intermediate Similarity | 0.715 | NPC131718 |
Intermediate Similarity | 0.7149 | NPC158055 |
Intermediate Similarity | 0.7136 | NPC470500 |
Intermediate Similarity | 0.7136 | NPC475070 |
Intermediate Similarity | 0.7124 | NPC116622 |
Intermediate Similarity | 0.7124 | NPC69843 |
Intermediate Similarity | 0.7101 | NPC324149 |
Intermediate Similarity | 0.71 | NPC68354 |
Intermediate Similarity | 0.709 | NPC282531 |
Intermediate Similarity | 0.708 | NPC156003 |
Intermediate Similarity | 0.7075 | NPC469308 |
Intermediate Similarity | 0.7075 | NPC54537 |
Intermediate Similarity | 0.7071 | NPC158129 |
Intermediate Similarity | 0.7067 | NPC132631 |
Intermediate Similarity | 0.7067 | NPC103687 |
Intermediate Similarity | 0.7065 | NPC215795 |
Intermediate Similarity | 0.7065 | NPC176199 |
Intermediate Similarity | 0.7056 | NPC470505 |
Intermediate Similarity | 0.7037 | NPC71238 |
Intermediate Similarity | 0.7031 | NPC476219 |
Intermediate Similarity | 0.7031 | NPC476297 |
Intermediate Similarity | 0.703 | NPC24864 |
Intermediate Similarity | 0.7026 | NPC225018 |
Intermediate Similarity | 0.7023 | NPC475288 |
Intermediate Similarity | 0.7019 | NPC477166 |
Intermediate Similarity | 0.7019 | NPC304187 |
Intermediate Similarity | 0.7014 | NPC212213 |
Intermediate Similarity | 0.701 | NPC230869 |
Intermediate Similarity | 0.7 | NPC275305 |
Intermediate Similarity | 0.7 | NPC37423 |
Remote Similarity | 0.6991 | NPC473362 |
Remote Similarity | 0.6991 | NPC166492 |
Remote Similarity | 0.6976 | NPC15102 |
Remote Similarity | 0.6974 | NPC122141 |
Remote Similarity | 0.6959 | NPC469762 |
Remote Similarity | 0.6947 | NPC313884 |
Remote Similarity | 0.6947 | NPC98371 |
Remote Similarity | 0.6934 | NPC474916 |
Remote Similarity | 0.6927 | NPC108011 |
Remote Similarity | 0.6923 | NPC300238 |
Remote Similarity | 0.6919 | NPC54988 |
Remote Similarity | 0.6919 | NPC242209 |
Remote Similarity | 0.6919 | NPC160105 |
Remote Similarity | 0.6919 | NPC474561 |
Remote Similarity | 0.6919 | NPC49954 |
Remote Similarity | 0.6911 | NPC321911 |
Remote Similarity | 0.6907 | NPC469785 |
Remote Similarity | 0.6904 | NPC194640 |
Remote Similarity | 0.6904 | NPC476446 |
Remote Similarity | 0.6904 | NPC78375 |
Remote Similarity | 0.6904 | NPC476118 |
Remote Similarity | 0.6904 | NPC162268 |
Remote Similarity | 0.6904 | NPC311276 |
Remote Similarity | 0.6904 | NPC469813 |
Remote Similarity | 0.6901 | NPC476167 |
Remote Similarity | 0.6898 | NPC472259 |
Remote Similarity | 0.6889 | NPC473317 |
Remote Similarity | 0.6884 | NPC317430 |
Remote Similarity | 0.6884 | NPC57398 |
Remote Similarity | 0.6884 | NPC63751 |
Remote Similarity | 0.6884 | NPC201700 |
Remote Similarity | 0.6881 | NPC203754 |
Remote Similarity | 0.6881 | NPC150048 |
Remote Similarity | 0.6875 | NPC24678 |
Remote Similarity | 0.6875 | NPC105818 |
Remote Similarity | 0.6872 | NPC129721 |
Remote Similarity | 0.6872 | NPC74619 |
Remote Similarity | 0.6872 | NPC150447 |
Remote Similarity | 0.6869 | NPC41333 |
Remote Similarity | 0.6866 | NPC314603 |
Remote Similarity | 0.6861 | NPC476041 |
Remote Similarity | 0.6861 | NPC304926 |
Remote Similarity | 0.686 | NPC171171 |
Remote Similarity | 0.686 | NPC62749 |
Remote Similarity | 0.6859 | NPC179787 |
Remote Similarity | 0.6859 | NPC201380 |
Remote Similarity | 0.6859 | NPC469811 |
Remote Similarity | 0.6857 | NPC99666 |
Remote Similarity | 0.6854 | NPC239954 |
Remote Similarity | 0.6854 | NPC192315 |
Remote Similarity | 0.6853 | NPC282231 |
Remote Similarity | 0.6852 | NPC200836 |
Remote Similarity | 0.685 | NPC194411 |
Remote Similarity | 0.6847 | NPC250835 |
Remote Similarity | 0.6847 | NPC59269 |
Remote Similarity | 0.6842 | NPC2497 |
Remote Similarity | 0.6838 | NPC30540 |
Remote Similarity | 0.6837 | NPC135141 |
Remote Similarity | 0.6837 | NPC92796 |
Remote Similarity | 0.6834 | NPC98187 |
Remote Similarity | 0.6831 | NPC63109 |
Remote Similarity | 0.6829 | NPC307191 |
Remote Similarity | 0.6829 | NPC233936 |
Remote Similarity | 0.6829 | NPC477891 |
Remote Similarity | 0.6827 | NPC254762 |
Remote Similarity | 0.6825 | NPC198673 |
Remote Similarity | 0.6818 | NPC40779 |
Remote Similarity | 0.6816 | NPC470498 |
Remote Similarity | 0.6816 | NPC147983 |
Remote Similarity | 0.6816 | NPC177996 |
Remote Similarity | 0.6814 | NPC471506 |
Remote Similarity | 0.6812 | NPC163421 |
Remote Similarity | 0.6812 | NPC314002 |
Remote Similarity | 0.6812 | NPC476492 |
Remote Similarity | 0.6812 | NPC62510 |
Remote Similarity | 0.6812 | NPC188387 |
Remote Similarity | 0.6812 | NPC6215 |
Remote Similarity | 0.6806 | NPC211813 |
Remote Similarity | 0.6806 | NPC63545 |
Remote Similarity | 0.6804 | NPC469763 |
Remote Similarity | 0.6804 | NPC259644 |
Remote Similarity | 0.6804 | NPC469765 |
Remote Similarity | 0.6804 | NPC25008 |
Remote Similarity | 0.6804 | NPC314957 |
Remote Similarity | 0.6804 | NPC469760 |
Remote Similarity | 0.6804 | NPC325903 |
Remote Similarity | 0.6804 | NPC469786 |
Remote Similarity | 0.6804 | NPC73952 |
Remote Similarity | 0.6804 | NPC116555 |
Remote Similarity | 0.6802 | NPC279918 |
Remote Similarity | 0.68 | NPC308906 |
Remote Similarity | 0.68 | NPC193267 |
Remote Similarity | 0.68 | NPC213530 |
Remote Similarity | 0.6798 | NPC125597 |
Remote Similarity | 0.6798 | NPC134586 |
Remote Similarity | 0.6796 | NPC472110 |
Remote Similarity | 0.6796 | NPC163055 |
Remote Similarity | 0.6796 | NPC472109 |
Remote Similarity | 0.6792 | NPC133366 |
Remote Similarity | 0.6792 | NPC472066 |
Remote Similarity | 0.6792 | NPC472067 |
Remote Similarity | 0.6792 | NPC472031 |
Remote Similarity | 0.6791 | NPC19872 |
Remote Similarity | 0.6791 | NPC176538 |
Remote Similarity | 0.6787 | NPC320968 |
Remote Similarity | 0.6786 | NPC238945 |
Remote Similarity | 0.6786 | NPC212742 |
Remote Similarity | 0.678 | NPC16659 |
Remote Similarity | 0.6779 | NPC474707 |
Remote Similarity | 0.6777 | NPC473342 |
Remote Similarity | 0.6777 | NPC477167 |
Remote Similarity | 0.6776 | NPC168911 |
Remote Similarity | 0.6774 | NPC53144 |
Remote Similarity | 0.6771 | NPC114209 |
Remote Similarity | 0.6771 | NPC470111 |
Remote Similarity | 0.6769 | NPC212376 |
Remote Similarity | 0.6769 | NPC211572 |
Remote Similarity | 0.6769 | NPC80597 |
Remote Similarity | 0.6769 | NPC70922 |
Remote Similarity | 0.6769 | NPC75540 |
Remote Similarity | 0.6769 | NPC120070 |
Remote Similarity | 0.6766 | NPC164664 |
Remote Similarity | 0.6765 | NPC326575 |
Remote Similarity | 0.6765 | NPC151939 |
Remote Similarity | 0.6765 | NPC211997 |
Remote Similarity | 0.6763 | NPC204717 |
Remote Similarity | 0.6759 | NPC232727 |
Remote Similarity | 0.6756 | NPC473310 |
Remote Similarity | 0.6754 | NPC64216 |
Remote Similarity | 0.6754 | NPC314372 |
Remote Similarity | 0.6754 | NPC159856 |
Remote Similarity | 0.6753 | NPC477175 |
Remote Similarity | 0.6753 | NPC115595 |
Remote Similarity | 0.6753 | NPC470730 |
Remote Similarity | 0.6753 | NPC477176 |
Remote Similarity | 0.6753 | NPC470729 |
Remote Similarity | 0.6746 | NPC46580 |
Remote Similarity | 0.6746 | NPC204565 |
Remote Similarity | 0.6746 | NPC317030 |
Remote Similarity | 0.6745 | NPC474177 |
Remote Similarity | 0.6741 | NPC251936 |
Remote Similarity | 0.674 | NPC310118 |
Remote Similarity | 0.6739 | NPC256893 |
Remote Similarity | 0.6739 | NPC110151 |
TTD   | DIB013717 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 366.21 |
ALogP   | 1.0245 |
MLogP   | 3.11 |
XLogP   | 4.209 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 12 |
TPSA   | 82.15 |
RO5 Violation   | 0 |