Drug ID:   | NPD7030 |
Drug Name:   | LAS-30538 |
Molecular Formula:   | C28H31F2NO2 |
Canonical SMILES:   | OC(c1ccc(cc1)F)(c1ccc(cc1)F)C1CCN(CC1)CCOc1c(C)cccc1C |
Standard InCHI:   | InChI=1S/C28H31F2NO2/c1-20-4-3-5-21(2)27(20)33-19-18-31-16-14-24(15-17-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h3-13,24,32H,14-19H2,1-2H3 |
Standard InCHIKey:   | BIZCZAJFIUSFDU-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 | 0.777 | NPC255253 |
Intermediate Similarity | 0.7737 | NPC321133 |
Intermediate Similarity | 0.7516 | NPC245974 |
Intermediate Similarity | 0.75 | NPC247298 |
Intermediate Similarity | 0.75 | NPC283079 |
Intermediate Similarity | 0.7394 | NPC328267 |
Intermediate Similarity | 0.7394 | NPC307020 |
Intermediate Similarity | 0.7357 | NPC263835 |
Intermediate Similarity | 0.7351 | NPC189724 |
Intermediate Similarity | 0.7351 | NPC83289 |
Intermediate Similarity | 0.7351 | NPC212850 |
Intermediate Similarity | 0.7348 | NPC326801 |
Intermediate Similarity | 0.7347 | NPC211413 |
Intermediate Similarity | 0.7347 | NPC68205 |
Intermediate Similarity | 0.7347 | NPC293203 |
Intermediate Similarity | 0.7347 | NPC118683 |
Intermediate Similarity | 0.7347 | NPC244888 |
Intermediate Similarity | 0.7347 | NPC164804 |
Intermediate Similarity | 0.7343 | NPC248557 |
Intermediate Similarity | 0.7324 | NPC150026 |
Intermediate Similarity | 0.731 | NPC149796 |
Intermediate Similarity | 0.7301 | NPC233650 |
Intermediate Similarity | 0.7297 | NPC325568 |
Intermediate Similarity | 0.726 | NPC53986 |
Intermediate Similarity | 0.726 | NPC38664 |
Intermediate Similarity | 0.7256 | NPC169743 |
Intermediate Similarity | 0.7256 | NPC134858 |
Intermediate Similarity | 0.7248 | NPC77196 |
Intermediate Similarity | 0.7244 | NPC476151 |
Intermediate Similarity | 0.7239 | NPC60186 |
Intermediate Similarity | 0.7234 | NPC474131 |
Intermediate Similarity | 0.7233 | NPC26601 |
Intermediate Similarity | 0.723 | NPC153019 |
Intermediate Similarity | 0.723 | NPC474200 |
Intermediate Similarity | 0.7226 | NPC141003 |
Intermediate Similarity | 0.7226 | NPC35344 |
Intermediate Similarity | 0.7222 | NPC197351 |
Intermediate Similarity | 0.7222 | NPC246648 |
Intermediate Similarity | 0.7222 | NPC106914 |
Intermediate Similarity | 0.7222 | NPC134195 |
Intermediate Similarity | 0.7222 | NPC221864 |
Intermediate Similarity | 0.7222 | NPC61685 |
Intermediate Similarity | 0.7222 | NPC86502 |
Intermediate Similarity | 0.7219 | NPC231163 |
Intermediate Similarity | 0.7219 | NPC318591 |
Intermediate Similarity | 0.7219 | NPC471522 |
Intermediate Similarity | 0.7211 | NPC222108 |
Intermediate Similarity | 0.7211 | NPC96719 |
Intermediate Similarity | 0.7211 | NPC93962 |
Intermediate Similarity | 0.7205 | NPC29647 |
Intermediate Similarity | 0.7203 | NPC188997 |
Intermediate Similarity | 0.72 | NPC223008 |
Intermediate Similarity | 0.72 | NPC225696 |
Intermediate Similarity | 0.72 | NPC198154 |
Intermediate Similarity | 0.72 | NPC97834 |
Intermediate Similarity | 0.72 | NPC296915 |
Intermediate Similarity | 0.72 | NPC115335 |
Intermediate Similarity | 0.7181 | NPC289624 |
Intermediate Similarity | 0.7181 | NPC13005 |
Intermediate Similarity | 0.7181 | NPC27578 |
Intermediate Similarity | 0.7178 | NPC166014 |
Intermediate Similarity | 0.7178 | NPC205255 |
Intermediate Similarity | 0.7178 | NPC271388 |
Intermediate Similarity | 0.7178 | NPC119649 |
Intermediate Similarity | 0.7178 | NPC230956 |
Intermediate Similarity | 0.7178 | NPC235143 |
Intermediate Similarity | 0.7178 | NPC27410 |
Intermediate Similarity | 0.7172 | NPC285040 |
Intermediate Similarity | 0.7172 | NPC17809 |
Intermediate Similarity | 0.7172 | NPC136112 |
Intermediate Similarity | 0.7172 | NPC133407 |
Intermediate Similarity | 0.7172 | NPC81641 |
Intermediate Similarity | 0.7172 | NPC141739 |
Intermediate Similarity | 0.7172 | NPC102540 |
Intermediate Similarity | 0.7172 | NPC188022 |
Intermediate Similarity | 0.7172 | NPC28476 |
Intermediate Similarity | 0.7172 | NPC103420 |
Intermediate Similarity | 0.7171 | NPC470308 |
Intermediate Similarity | 0.7171 | NPC470307 |
Intermediate Similarity | 0.7169 | NPC210140 |
Intermediate Similarity | 0.7169 | NPC150879 |
Intermediate Similarity | 0.7163 | NPC51341 |
Intermediate Similarity | 0.7163 | NPC32152 |
Intermediate Similarity | 0.7163 | NPC43275 |
Intermediate Similarity | 0.716 | NPC79328 |
Intermediate Similarity | 0.7153 | NPC211218 |
Intermediate Similarity | 0.7153 | NPC261992 |
Intermediate Similarity | 0.7152 | NPC477565 |
Intermediate Similarity | 0.7152 | NPC103379 |
Intermediate Similarity | 0.7143 | NPC47288 |
Intermediate Similarity | 0.7143 | NPC238176 |
Intermediate Similarity | 0.7143 | NPC187993 |
Intermediate Similarity | 0.7134 | NPC79402 |
Intermediate Similarity | 0.7134 | NPC80759 |
Intermediate Similarity | 0.7133 | NPC92805 |
Intermediate Similarity | 0.7133 | NPC54972 |
Intermediate Similarity | 0.7133 | NPC211352 |
Intermediate Similarity | 0.7133 | NPC475839 |
Intermediate Similarity | 0.7132 | NPC95977 |
Intermediate Similarity | 0.7123 | NPC218323 |
Intermediate Similarity | 0.7123 | NPC283049 |
Intermediate Similarity | 0.7123 | NPC50315 |
Intermediate Similarity | 0.7123 | NPC230479 |
Intermediate Similarity | 0.7123 | NPC26879 |
Intermediate Similarity | 0.7123 | NPC276212 |
Intermediate Similarity | 0.7115 | NPC185838 |
Intermediate Similarity | 0.7114 | NPC196765 |
Intermediate Similarity | 0.7114 | NPC17343 |
Intermediate Similarity | 0.7114 | NPC228369 |
Intermediate Similarity | 0.7114 | NPC150011 |
Intermediate Similarity | 0.7114 | NPC280653 |
Intermediate Similarity | 0.7114 | NPC476166 |
Intermediate Similarity | 0.7114 | NPC236014 |
Intermediate Similarity | 0.7114 | NPC129106 |
Intermediate Similarity | 0.7114 | NPC300875 |
Intermediate Similarity | 0.7114 | NPC268917 |
Intermediate Similarity | 0.7114 | NPC472590 |
Intermediate Similarity | 0.7114 | NPC118114 |
Intermediate Similarity | 0.7114 | NPC12875 |
Intermediate Similarity | 0.7114 | NPC164574 |
Intermediate Similarity | 0.7114 | NPC207892 |
Intermediate Similarity | 0.7114 | NPC206224 |
Intermediate Similarity | 0.7114 | NPC129784 |
Intermediate Similarity | 0.7113 | NPC232295 |
Intermediate Similarity | 0.7108 | NPC124657 |
Intermediate Similarity | 0.7103 | NPC95733 |
Intermediate Similarity | 0.7103 | NPC62101 |
Intermediate Similarity | 0.7097 | NPC186033 |
Intermediate Similarity | 0.7095 | NPC134360 |
Intermediate Similarity | 0.7091 | NPC1229 |
Intermediate Similarity | 0.7086 | NPC476616 |
Intermediate Similarity | 0.7086 | NPC476617 |
Intermediate Similarity | 0.7086 | NPC473107 |
Intermediate Similarity | 0.7086 | NPC469437 |
Intermediate Similarity | 0.7086 | NPC476615 |
Intermediate Similarity | 0.7086 | NPC184269 |
Intermediate Similarity | 0.7083 | NPC100099 |
Intermediate Similarity | 0.7083 | NPC471315 |
Intermediate Similarity | 0.7083 | NPC471314 |
Intermediate Similarity | 0.7083 | NPC36016 |
Intermediate Similarity | 0.7078 | NPC470925 |
Intermediate Similarity | 0.7071 | NPC69539 |
Intermediate Similarity | 0.7063 | NPC81733 |
Intermediate Similarity | 0.7063 | NPC326316 |
Intermediate Similarity | 0.7059 | NPC292758 |
Intermediate Similarity | 0.7059 | NPC65855 |
Intermediate Similarity | 0.7055 | NPC29477 |
Intermediate Similarity | 0.705 | NPC161696 |
Intermediate Similarity | 0.7047 | NPC470225 |
Intermediate Similarity | 0.7047 | NPC27187 |
Intermediate Similarity | 0.7045 | NPC51015 |
Intermediate Similarity | 0.7042 | NPC256369 |
Intermediate Similarity | 0.7041 | NPC129578 |
Intermediate Similarity | 0.7039 | NPC125579 |
Intermediate Similarity | 0.7037 | NPC193949 |
Intermediate Similarity | 0.7037 | NPC54379 |
Intermediate Similarity | 0.7037 | NPC172765 |
Intermediate Similarity | 0.7037 | NPC207757 |
Intermediate Similarity | 0.7037 | NPC469817 |
Intermediate Similarity | 0.7037 | NPC184026 |
Intermediate Similarity | 0.7037 | NPC110416 |
Intermediate Similarity | 0.7037 | NPC39701 |
Intermediate Similarity | 0.7037 | NPC5238 |
Intermediate Similarity | 0.7037 | NPC189266 |
Intermediate Similarity | 0.7037 | NPC204828 |
Intermediate Similarity | 0.7037 | NPC295691 |
Intermediate Similarity | 0.7037 | NPC249797 |
Intermediate Similarity | 0.7037 | NPC276588 |
Intermediate Similarity | 0.7037 | NPC127674 |
Intermediate Similarity | 0.7037 | NPC2413 |
Intermediate Similarity | 0.7037 | NPC278799 |
Intermediate Similarity | 0.7034 | NPC76465 |
Intermediate Similarity | 0.7034 | NPC38761 |
Intermediate Similarity | 0.7027 | NPC274717 |
Intermediate Similarity | 0.7025 | NPC191376 |
Intermediate Similarity | 0.7025 | NPC144863 |
Intermediate Similarity | 0.7025 | NPC253883 |
Intermediate Similarity | 0.7025 | NPC95075 |
Intermediate Similarity | 0.7025 | NPC179825 |
Intermediate Similarity | 0.7025 | NPC90844 |
Intermediate Similarity | 0.7025 | NPC321505 |
Intermediate Similarity | 0.702 | NPC85435 |
Intermediate Similarity | 0.7014 | NPC193364 |
Intermediate Similarity | 0.7014 | NPC168707 |
Intermediate Similarity | 0.7014 | NPC48623 |
Intermediate Similarity | 0.7013 | NPC475836 |
Intermediate Similarity | 0.7006 | NPC240841 |
Intermediate Similarity | 0.7006 | NPC256012 |
Intermediate Similarity | 0.7006 | NPC317272 |
Intermediate Similarity | 0.7006 | NPC195392 |
Intermediate Similarity | 0.7006 | NPC268503 |
Intermediate Similarity | 0.7006 | NPC475492 |
Intermediate Similarity | 0.7006 | NPC42549 |
Intermediate Similarity | 0.7006 | NPC250846 |
Intermediate Similarity | 0.7 | NPC181497 |
Intermediate Similarity | 0.7 | NPC271945 |
Intermediate Similarity | 0.7 | NPC274732 |
Intermediate Similarity | 0.7 | NPC471953 |
Intermediate Similarity | 0.7 | NPC473718 |
Remote Similarity | 0.6994 | NPC323443 |
TTD   | DIB000335 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 451.23 |
ALogP   | 0.5216 |
MLogP   | 3.99 |
XLogP   | 7.168 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 12 |
TPSA   | 32.7 |
RO5 Violation   | 1 |