Drug ID:   | NPD8398 |
Drug Name:   | |
Molecular Formula:   | C44H40BrCl2N3O8 |
Canonical SMILES:   | COc1cc(C(=N[C@H]([C@H](CN(C(=O)CCN2C(=O)c3c(C2=O)cccc3)CCc2ccc(cc2Cl)Cl)O)Cc2cccc(c2)Oc2ccccc2)O)c(cc1OC)Br |
Standard InCHI:   | InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1 |
Standard InCHIKey:   | DQHKQRXAVNDAFY-UWXQCODUSA-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 |
---|---|---|
Remote Similarity | 0.6831 | NPC82056 |
Remote Similarity | 0.6818 | NPC38964 |
Remote Similarity | 0.681 | NPC144314 |
Remote Similarity | 0.6781 | NPC50548 |
Remote Similarity | 0.6767 | NPC149962 |
Remote Similarity | 0.6691 | NPC329480 |
Remote Similarity | 0.6682 | NPC164608 |
Remote Similarity | 0.6681 | NPC123859 |
Remote Similarity | 0.6679 | NPC323858 |
Remote Similarity | 0.6653 | NPC242728 |
Remote Similarity | 0.6638 | NPC276120 |
Remote Similarity | 0.6637 | NPC32064 |
Remote Similarity | 0.6623 | NPC29531 |
Remote Similarity | 0.6609 | NPC473892 |
Remote Similarity | 0.6609 | NPC475658 |
Remote Similarity | 0.6603 | NPC314743 |
Remote Similarity | 0.6602 | NPC213529 |
Remote Similarity | 0.6581 | NPC471563 |
Remote Similarity | 0.6553 | NPC319774 |
Remote Similarity | 0.6522 | NPC138083 |
Remote Similarity | 0.6509 | NPC124626 |
Remote Similarity | 0.65 | NPC254581 |
Remote Similarity | 0.6494 | NPC49172 |
Remote Similarity | 0.6481 | NPC64140 |
Remote Similarity | 0.6481 | NPC174122 |
Remote Similarity | 0.6446 | NPC116701 |
Remote Similarity | 0.6444 | NPC475654 |
Remote Similarity | 0.6444 | NPC471031 |
Remote Similarity | 0.6444 | NPC469689 |
Remote Similarity | 0.6438 | NPC234069 |
Remote Similarity | 0.6438 | NPC141405 |
Remote Similarity | 0.6438 | NPC473409 |
Remote Similarity | 0.6438 | NPC82741 |
Remote Similarity | 0.6426 | NPC318805 |
Remote Similarity | 0.6426 | NPC41122 |
Remote Similarity | 0.6409 | NPC3921 |
Remote Similarity | 0.6402 | NPC267414 |
Remote Similarity | 0.6387 | NPC234318 |
Remote Similarity | 0.6386 | NPC313327 |
Remote Similarity | 0.6379 | NPC315542 |
Remote Similarity | 0.6379 | NPC476202 |
Remote Similarity | 0.6372 | NPC150879 |
Remote Similarity | 0.6371 | NPC85381 |
Remote Similarity | 0.6356 | NPC473716 |
Remote Similarity | 0.6356 | NPC475597 |
Remote Similarity | 0.6336 | NPC195538 |
Remote Similarity | 0.6336 | NPC473562 |
Remote Similarity | 0.6329 | NPC94499 |
Remote Similarity | 0.6328 | NPC315914 |
Remote Similarity | 0.6327 | NPC250846 |
Remote Similarity | 0.6327 | NPC268503 |
Remote Similarity | 0.6327 | NPC240841 |
Remote Similarity | 0.6327 | NPC42549 |
Remote Similarity | 0.6327 | NPC317272 |
Remote Similarity | 0.6327 | NPC256012 |
Remote Similarity | 0.6325 | NPC249996 |
Remote Similarity | 0.6325 | NPC471591 |
Remote Similarity | 0.632 | NPC329816 |
Remote Similarity | 0.6318 | NPC281629 |
Remote Similarity | 0.6314 | NPC9482 |
Remote Similarity | 0.6311 | NPC475768 |
Remote Similarity | 0.6309 | NPC30779 |
Remote Similarity | 0.6303 | NPC469721 |
Remote Similarity | 0.6298 | NPC162694 |
Remote Similarity | 0.6286 | NPC16249 |
Remote Similarity | 0.6281 | NPC316164 |
Remote Similarity | 0.6271 | NPC283207 |
Remote Similarity | 0.6266 | NPC286119 |
Remote Similarity | 0.6261 | NPC473941 |
Remote Similarity | 0.6256 | NPC90984 |
Remote Similarity | 0.6255 | NPC95426 |
Remote Similarity | 0.6255 | NPC311357 |
Remote Similarity | 0.6255 | NPC16357 |
Remote Similarity | 0.6255 | NPC302245 |
Remote Similarity | 0.625 | NPC24228 |
Remote Similarity | 0.6245 | NPC170101 |
Remote Similarity | 0.6239 | NPC233650 |
Remote Similarity | 0.6239 | NPC90998 |
Remote Similarity | 0.6239 | NPC182052 |
Remote Similarity | 0.6239 | NPC54654 |
Remote Similarity | 0.6239 | NPC8836 |
Remote Similarity | 0.6239 | NPC271013 |
Remote Similarity | 0.6239 | NPC7715 |
Remote Similarity | 0.6239 | NPC15414 |
Remote Similarity | 0.6239 | NPC181796 |
Remote Similarity | 0.6239 | NPC251735 |
Remote Similarity | 0.6239 | NPC290005 |
Remote Similarity | 0.6239 | NPC279228 |
Remote Similarity | 0.6239 | NPC229373 |
Remote Similarity | 0.6239 | NPC222661 |
Remote Similarity | 0.6239 | NPC285931 |
Remote Similarity | 0.6239 | NPC223690 |
Remote Similarity | 0.6239 | NPC311973 |
Remote Similarity | 0.6239 | NPC258657 |
Remote Similarity | 0.6239 | NPC217748 |
Remote Similarity | 0.6239 | NPC328155 |
Remote Similarity | 0.6239 | NPC290582 |
Remote Similarity | 0.6239 | NPC49075 |
Remote Similarity | 0.6239 | NPC239824 |
Remote Similarity | 0.6239 | NPC104196 |
Remote Similarity | 0.6239 | NPC42663 |
Remote Similarity | 0.6239 | NPC185639 |
Remote Similarity | 0.6234 | NPC264938 |
Remote Similarity | 0.6233 | NPC247639 |
Remote Similarity | 0.6233 | NPC25084 |
Remote Similarity | 0.623 | NPC473460 |
Remote Similarity | 0.6229 | NPC116465 |
Remote Similarity | 0.6229 | NPC212237 |
Remote Similarity | 0.6229 | NPC65312 |
Remote Similarity | 0.6229 | NPC139783 |
Remote Similarity | 0.6229 | NPC230098 |
Remote Similarity | 0.6228 | NPC100425 |
Remote Similarity | 0.6226 | NPC248903 |
Remote Similarity | 0.6224 | NPC46744 |
Remote Similarity | 0.6224 | NPC70290 |
Remote Similarity | 0.6224 | NPC124302 |
Remote Similarity | 0.6224 | NPC14622 |
Remote Similarity | 0.6224 | NPC73020 |
Remote Similarity | 0.6224 | NPC215098 |
Remote Similarity | 0.6223 | NPC99723 |
Remote Similarity | 0.6213 | NPC254441 |
Remote Similarity | 0.6213 | NPC167116 |
Remote Similarity | 0.6213 | NPC274716 |
Remote Similarity | 0.6211 | NPC134858 |
Remote Similarity | 0.6211 | NPC169743 |
Remote Similarity | 0.6208 | NPC33256 |
Remote Similarity | 0.6208 | NPC477258 |
Remote Similarity | 0.6207 | NPC222524 |
Remote Similarity | 0.6207 | NPC35680 |
Remote Similarity | 0.6204 | NPC473422 |
Remote Similarity | 0.6203 | NPC22115 |
Remote Similarity | 0.6203 | NPC208890 |
Remote Similarity | 0.6203 | NPC275680 |
Remote Similarity | 0.6196 | NPC313627 |
Remote Similarity | 0.6196 | NPC148124 |
Remote Similarity | 0.6195 | NPC50380 |
Remote Similarity | 0.6195 | NPC179250 |
Remote Similarity | 0.6192 | NPC24260 |
Remote Similarity | 0.619 | NPC2314 |
Remote Similarity | 0.619 | NPC329992 |
Remote Similarity | 0.6187 | NPC26928 |
Remote Similarity | 0.6184 | NPC474858 |
Remote Similarity | 0.6183 | NPC469731 |
Remote Similarity | 0.618 | NPC475396 |
Remote Similarity | 0.6179 | NPC314946 |
Remote Similarity | 0.6179 | NPC476500 |
Remote Similarity | 0.6176 | NPC206900 |
Remote Similarity | 0.6173 | NPC120671 |
Remote Similarity | 0.6173 | NPC314100 |
Remote Similarity | 0.6173 | NPC226652 |
Remote Similarity | 0.6173 | NPC72788 |
Remote Similarity | 0.6169 | NPC316292 |
Remote Similarity | 0.6167 | NPC478091 |
Remote Similarity | 0.6167 | NPC473589 |
Remote Similarity | 0.6167 | NPC478092 |
Remote Similarity | 0.6167 | NPC30182 |
Remote Similarity | 0.616 | NPC470951 |
Remote Similarity | 0.616 | NPC169387 |
Remote Similarity | 0.616 | NPC477259 |
Remote Similarity | 0.6157 | NPC99724 |
Remote Similarity | 0.6157 | NPC210140 |
Remote Similarity | 0.6154 | NPC314596 |
Remote Similarity | 0.6151 | NPC102245 |
Remote Similarity | 0.6147 | NPC10908 |
Remote Similarity | 0.6147 | NPC317439 |
Remote Similarity | 0.6147 | NPC115284 |
Remote Similarity | 0.6147 | NPC108434 |
Remote Similarity | 0.6147 | NPC317145 |
Remote Similarity | 0.6147 | NPC276890 |
Remote Similarity | 0.6147 | NPC198498 |
Remote Similarity | 0.6147 | NPC225130 |
Remote Similarity | 0.6147 | NPC227060 |
Remote Similarity | 0.6147 | NPC63646 |
Remote Similarity | 0.6147 | NPC76682 |
Remote Similarity | 0.6147 | NPC475215 |
Remote Similarity | 0.6145 | NPC328287 |
Remote Similarity | 0.614 | NPC35345 |
Remote Similarity | 0.6137 | NPC293093 |
Remote Similarity | 0.6137 | NPC241704 |
Remote Similarity | 0.6134 | NPC141440 |
Remote Similarity | 0.6126 | NPC328856 |
Remote Similarity | 0.6126 | NPC180210 |
Remote Similarity | 0.6126 | NPC321226 |
Remote Similarity | 0.6126 | NPC314914 |
Remote Similarity | 0.6126 | NPC478046 |
Remote Similarity | 0.6126 | NPC478047 |
Remote Similarity | 0.6125 | NPC478093 |
Remote Similarity | 0.6122 | NPC328700 |
Remote Similarity | 0.6122 | NPC202771 |
Remote Similarity | 0.6122 | NPC2173 |
Remote Similarity | 0.6122 | NPC119818 |
Remote Similarity | 0.6121 | NPC129518 |
Remote Similarity | 0.6121 | NPC41376 |
Remote Similarity | 0.6121 | NPC251580 |
Remote Similarity | 0.6121 | NPC12424 |
Remote Similarity | 0.6114 | NPC329717 |
Remote Similarity | 0.6109 | NPC182119 |
Remote Similarity | 0.6109 | NPC274661 |
Remote Similarity | 0.6109 | NPC48490 |
Remote Similarity | 0.6109 | NPC82457 |
Molecular Weight   | 887.14 |
ALogP   | 0.3594 |
MLogP   | 4.76 |
XLogP   | 9.822 |
HDA   | 8 |
HBD   | 2 |
Rotatable Bonds   | 25 |
TPSA   | 138.2 |
RO5 Violation   | 2 |