Drug ID:   | NPD2805 |
Drug Name:   | Gw842166X |
Molecular Formula:   | C18H17Cl2F3N4O2 |
Canonical SMILES:   | Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=NCC1CCOCC1)O |
Standard InCHI:   | InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27) |
Standard InCHIKey:   | TWQYWUXBZHPIIV-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 |
---|---|---|
Remote Similarity | 0.6872 | NPC164664 |
Remote Similarity | 0.6814 | NPC472289 |
Remote Similarity | 0.6639 | NPC56271 |
Remote Similarity | 0.6615 | NPC224632 |
Remote Similarity | 0.6583 | NPC476686 |
Remote Similarity | 0.6583 | NPC105758 |
Remote Similarity | 0.6583 | NPC476688 |
Remote Similarity | 0.6528 | NPC120070 |
Remote Similarity | 0.652 | NPC477891 |
Remote Similarity | 0.6495 | NPC476464 |
Remote Similarity | 0.6482 | NPC278874 |
Remote Similarity | 0.6476 | NPC130570 |
Remote Similarity | 0.6468 | NPC208060 |
Remote Similarity | 0.6463 | NPC107160 |
Remote Similarity | 0.6442 | NPC254762 |
Remote Similarity | 0.6406 | NPC282531 |
Remote Similarity | 0.6398 | NPC471312 |
Remote Similarity | 0.6396 | NPC471603 |
Remote Similarity | 0.6359 | NPC144114 |
Remote Similarity | 0.633 | NPC32002 |
Remote Similarity | 0.633 | NPC315348 |
Remote Similarity | 0.6324 | NPC150048 |
Remote Similarity | 0.6324 | NPC203754 |
Remote Similarity | 0.6304 | NPC256893 |
Remote Similarity | 0.63 | NPC250178 |
Remote Similarity | 0.6287 | NPC116961 |
Remote Similarity | 0.625 | NPC102423 |
Remote Similarity | 0.6231 | NPC131718 |
Remote Similarity | 0.6202 | NPC47596 |
Remote Similarity | 0.6195 | NPC317054 |
Remote Similarity | 0.6188 | NPC49217 |
Remote Similarity | 0.6169 | NPC162268 |
Remote Similarity | 0.6167 | NPC147983 |
Remote Similarity | 0.6167 | NPC177996 |
Remote Similarity | 0.6146 | NPC313791 |
Remote Similarity | 0.6139 | NPC471178 |
Remote Similarity | 0.6131 | NPC469762 |
Remote Similarity | 0.6129 | NPC471322 |
Remote Similarity | 0.6119 | NPC471177 |
Remote Similarity | 0.6119 | NPC59779 |
Remote Similarity | 0.6119 | NPC124542 |
Remote Similarity | 0.6095 | NPC48938 |
Remote Similarity | 0.6093 | NPC477166 |
Remote Similarity | 0.6093 | NPC304187 |
Remote Similarity | 0.6089 | NPC311276 |
Remote Similarity | 0.6087 | NPC306397 |
Remote Similarity | 0.608 | NPC469785 |
Remote Similarity | 0.6079 | NPC282247 |
Remote Similarity | 0.6058 | NPC471614 |
Remote Similarity | 0.605 | NPC212742 |
Remote Similarity | 0.6041 | NPC105818 |
Remote Similarity | 0.6041 | NPC24678 |
Remote Similarity | 0.6031 | NPC471323 |
Remote Similarity | 0.6029 | NPC176199 |
Remote Similarity | 0.6029 | NPC215795 |
Remote Similarity | 0.6028 | NPC230805 |
Remote Similarity | 0.601 | NPC78375 |
Remote Similarity | 0.601 | NPC97367 |
Remote Similarity | 0.601 | NPC469813 |
Remote Similarity | 0.601 | NPC476446 |
Remote Similarity | 0.601 | NPC470233 |
Remote Similarity | 0.601 | NPC469975 |
Remote Similarity | 0.601 | NPC476118 |
Remote Similarity | 0.6 | NPC159856 |
Remote Similarity | 0.6 | NPC212125 |
Remote Similarity | 0.6 | NPC165370 |
Remote Similarity | 0.598 | NPC25008 |
Remote Similarity | 0.598 | NPC469765 |
Remote Similarity | 0.598 | NPC469786 |
Remote Similarity | 0.598 | NPC469763 |
Remote Similarity | 0.598 | NPC73952 |
Remote Similarity | 0.598 | NPC469760 |
Remote Similarity | 0.598 | NPC259644 |
Remote Similarity | 0.5972 | NPC233936 |
Remote Similarity | 0.597 | NPC138018 |
Remote Similarity | 0.5966 | NPC21461 |
Remote Similarity | 0.5962 | NPC280290 |
Remote Similarity | 0.5961 | NPC470203 |
Remote Similarity | 0.5955 | NPC265576 |
Remote Similarity | 0.5952 | NPC149402 |
Remote Similarity | 0.5951 | NPC160105 |
Remote Similarity | 0.5951 | NPC474561 |
Remote Similarity | 0.5951 | NPC49954 |
Remote Similarity | 0.595 | NPC80597 |
Remote Similarity | 0.595 | NPC70922 |
Remote Similarity | 0.595 | NPC75540 |
Remote Similarity | 0.595 | NPC212376 |
Remote Similarity | 0.595 | NPC211572 |
Remote Similarity | 0.5943 | NPC295452 |
Remote Similarity | 0.5943 | NPC471609 |
Remote Similarity | 0.5943 | NPC171393 |
Remote Similarity | 0.5942 | NPC470498 |
Remote Similarity | 0.5941 | NPC92796 |
Remote Similarity | 0.5941 | NPC135141 |
Remote Similarity | 0.5936 | NPC242209 |
Remote Similarity | 0.5931 | NPC40779 |
Remote Similarity | 0.5929 | NPC477111 |
Remote Similarity | 0.5928 | NPC476454 |
Remote Similarity | 0.5924 | NPC116622 |
Remote Similarity | 0.5922 | NPC201700 |
Remote Similarity | 0.5922 | NPC63751 |
Remote Similarity | 0.592 | NPC169586 |
Remote Similarity | 0.5918 | NPC314372 |
Remote Similarity | 0.5916 | NPC29702 |
Remote Similarity | 0.5916 | NPC328029 |
Remote Similarity | 0.5915 | NPC284559 |
Remote Similarity | 0.5914 | NPC471311 |
Remote Similarity | 0.5914 | NPC471313 |
Remote Similarity | 0.5913 | NPC314603 |
Remote Similarity | 0.5911 | NPC470204 |
Remote Similarity | 0.5905 | NPC68354 |
Remote Similarity | 0.59 | NPC160666 |
Remote Similarity | 0.5897 | NPC42483 |
Remote Similarity | 0.5888 | NPC163421 |
Remote Similarity | 0.5888 | NPC188387 |
Remote Similarity | 0.5887 | NPC477110 |
Remote Similarity | 0.5885 | NPC275305 |
Remote Similarity | 0.5885 | NPC37423 |
Remote Similarity | 0.5878 | NPC39092 |
Remote Similarity | 0.5874 | NPC469308 |
Remote Similarity | 0.5874 | NPC54537 |
Remote Similarity | 0.5874 | NPC98187 |
Remote Similarity | 0.5874 | NPC54988 |
Remote Similarity | 0.5873 | NPC101165 |
Remote Similarity | 0.5873 | NPC324611 |
Remote Similarity | 0.5872 | NPC473342 |
Remote Similarity | 0.5872 | NPC477167 |
Remote Similarity | 0.5869 | NPC472110 |
Remote Similarity | 0.5869 | NPC472109 |
Remote Similarity | 0.5862 | NPC477591 |
Remote Similarity | 0.5862 | NPC230869 |
Remote Similarity | 0.5854 | NPC474217 |
Remote Similarity | 0.5853 | NPC95783 |
Remote Similarity | 0.5852 | NPC242923 |
Remote Similarity | 0.5852 | NPC54981 |
Remote Similarity | 0.5849 | NPC314919 |
Remote Similarity | 0.5848 | NPC471617 |
Remote Similarity | 0.5845 | NPC317430 |
Remote Similarity | 0.5841 | NPC475288 |
Remote Similarity | 0.5841 | NPC284678 |
Remote Similarity | 0.5841 | NPC477113 |
Remote Similarity | 0.5833 | NPC279918 |
Remote Similarity | 0.5833 | NPC25899 |
Remote Similarity | 0.5833 | NPC317030 |
Remote Similarity | 0.5829 | NPC151939 |
Remote Similarity | 0.5829 | NPC288445 |
Remote Similarity | 0.5829 | NPC59269 |
Remote Similarity | 0.5826 | NPC158055 |
Remote Similarity | 0.5823 | NPC125597 |
Remote Similarity | 0.582 | NPC476689 |
Remote Similarity | 0.582 | NPC476685 |
Remote Similarity | 0.582 | NPC476687 |
Remote Similarity | 0.5818 | NPC133366 |
Remote Similarity | 0.5817 | NPC194411 |
Remote Similarity | 0.5816 | NPC190296 |
Remote Similarity | 0.5813 | NPC129721 |
Remote Similarity | 0.5808 | NPC5145 |
Remote Similarity | 0.5808 | NPC143872 |
Remote Similarity | 0.5806 | NPC166424 |
Remote Similarity | 0.5806 | NPC245244 |
Remote Similarity | 0.5806 | NPC146373 |
Remote Similarity | 0.5805 | NPC71079 |
Remote Similarity | 0.5805 | NPC225018 |
Remote Similarity | 0.5805 | NPC282231 |
Remote Similarity | 0.5805 | NPC48192 |
Remote Similarity | 0.5799 | NPC324149 |
Remote Similarity | 0.5799 | NPC99666 |
Remote Similarity | 0.5798 | NPC103687 |
Remote Similarity | 0.5798 | NPC132631 |
Remote Similarity | 0.5797 | NPC125659 |
Remote Similarity | 0.5797 | NPC168702 |
Remote Similarity | 0.5796 | NPC165349 |
Remote Similarity | 0.5796 | NPC264166 |
Remote Similarity | 0.5796 | NPC274291 |
Remote Similarity | 0.5796 | NPC329708 |
Remote Similarity | 0.5796 | NPC470500 |
Remote Similarity | 0.5796 | NPC47059 |
Remote Similarity | 0.5796 | NPC118832 |
Remote Similarity | 0.5794 | NPC472108 |
Remote Similarity | 0.5794 | NPC139291 |
Remote Similarity | 0.5792 | NPC69843 |
Remote Similarity | 0.5789 | NPC201634 |
Remote Similarity | 0.5787 | NPC474707 |
Remote Similarity | 0.5784 | NPC300238 |
Remote Similarity | 0.5784 | NPC84508 |
Remote Similarity | 0.5781 | NPC64216 |
Remote Similarity | 0.5778 | NPC125416 |
Remote Similarity | 0.5778 | NPC328318 |
Remote Similarity | 0.5778 | NPC328596 |
Remote Similarity | 0.5775 | NPC300688 |
Remote Similarity | 0.5775 | NPC16659 |
Remote Similarity | 0.5773 | NPC329541 |
Remote Similarity | 0.5773 | NPC474177 |
Remote Similarity | 0.5771 | NPC317373 |
Remote Similarity | 0.5769 | NPC319456 |
Remote Similarity | 0.5767 | NPC475105 |
Remote Similarity | 0.5767 | NPC475090 |
Remote Similarity | 0.5767 | NPC329896 |
Remote Similarity | 0.5766 | NPC208751 |
Remote Similarity | 0.5765 | NPC150447 |
Molecular Weight   | 448.07 |
ALogP   | 0.8591 |
MLogP   | 2.23 |
XLogP   | 4.34 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 12 |
TPSA   | 79.63 |
RO5 Violation   | 0 |