Drug ID:   | NPD8164 |
Drug Name:   | |
Molecular Formula:   | C39H49ClN4O2 |
Canonical SMILES:   | Clc1ccc(cc1)Cc1nn(C[C@@H]2CCCN2CCCCc2ccc(cc2)OCCCN2CCCCCC2)c(=O)c2c1cccc2 |
Standard InCHI:   | InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m0/s1 |
Standard InCHIKey:   | YANGEESWIGIKOP-UMSFTDKQSA-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 | 0.6966 | NPC266425 |
Remote Similarity | 0.6959 | NPC471651 |
Remote Similarity | 0.6809 | NPC470019 |
Remote Similarity | 0.6769 | NPC254700 |
Remote Similarity | 0.6667 | NPC283207 |
Remote Similarity | 0.665 | NPC164608 |
Remote Similarity | 0.6649 | NPC9373 |
Remote Similarity | 0.6634 | NPC315542 |
Remote Similarity | 0.6622 | NPC313327 |
Remote Similarity | 0.6619 | NPC198401 |
Remote Similarity | 0.6598 | NPC319320 |
Remote Similarity | 0.6598 | NPC287757 |
Remote Similarity | 0.658 | NPC58661 |
Remote Similarity | 0.6546 | NPC471649 |
Remote Similarity | 0.6537 | NPC99723 |
Remote Similarity | 0.6522 | NPC276120 |
Remote Similarity | 0.6522 | NPC116007 |
Remote Similarity | 0.652 | NPC222524 |
Remote Similarity | 0.652 | NPC32064 |
Remote Similarity | 0.6509 | NPC477258 |
Remote Similarity | 0.6459 | NPC169387 |
Remote Similarity | 0.6459 | NPC477259 |
Remote Similarity | 0.6458 | NPC233702 |
Remote Similarity | 0.6442 | NPC83511 |
Remote Similarity | 0.6411 | NPC249996 |
Remote Similarity | 0.6406 | NPC311357 |
Remote Similarity | 0.6406 | NPC324081 |
Remote Similarity | 0.64 | NPC473502 |
Remote Similarity | 0.6396 | NPC476443 |
Remote Similarity | 0.6396 | NPC133817 |
Remote Similarity | 0.6394 | NPC476202 |
Remote Similarity | 0.6394 | NPC138083 |
Remote Similarity | 0.639 | NPC207721 |
Remote Similarity | 0.6386 | NPC284842 |
Remote Similarity | 0.6382 | NPC472923 |
Remote Similarity | 0.6364 | NPC471316 |
Remote Similarity | 0.6356 | NPC38964 |
Remote Similarity | 0.6354 | NPC290404 |
Remote Similarity | 0.6346 | NPC195538 |
Remote Similarity | 0.6335 | NPC16188 |
Remote Similarity | 0.6332 | NPC216816 |
Remote Similarity | 0.633 | NPC473005 |
Remote Similarity | 0.6316 | NPC102760 |
Remote Similarity | 0.6303 | NPC124626 |
Remote Similarity | 0.6302 | NPC189908 |
Remote Similarity | 0.63 | NPC82056 |
Remote Similarity | 0.6294 | NPC56635 |
Remote Similarity | 0.6294 | NPC470708 |
Remote Similarity | 0.629 | NPC29650 |
Remote Similarity | 0.6279 | NPC149962 |
Remote Similarity | 0.6276 | NPC119669 |
Remote Similarity | 0.6274 | NPC29531 |
Remote Similarity | 0.6274 | NPC64140 |
Remote Similarity | 0.6274 | NPC174122 |
Remote Similarity | 0.6274 | NPC208890 |
Remote Similarity | 0.6269 | NPC153631 |
Remote Similarity | 0.6267 | NPC123859 |
Remote Similarity | 0.6267 | NPC5374 |
Remote Similarity | 0.6266 | NPC471762 |
Remote Similarity | 0.6257 | NPC138365 |
Remote Similarity | 0.6256 | NPC269383 |
Remote Similarity | 0.6256 | NPC151030 |
Remote Similarity | 0.625 | NPC24228 |
Remote Similarity | 0.625 | NPC133470 |
Remote Similarity | 0.625 | NPC191863 |
Remote Similarity | 0.625 | NPC247298 |
Remote Similarity | 0.625 | NPC289776 |
Remote Similarity | 0.625 | NPC144314 |
Remote Similarity | 0.6243 | NPC160747 |
Remote Similarity | 0.6238 | NPC473007 |
Remote Similarity | 0.6238 | NPC328649 |
Remote Similarity | 0.6237 | NPC95075 |
Remote Similarity | 0.6237 | NPC169766 |
Remote Similarity | 0.6237 | NPC253883 |
Remote Similarity | 0.6237 | NPC90844 |
Remote Similarity | 0.6232 | NPC475421 |
Remote Similarity | 0.6231 | NPC247639 |
Remote Similarity | 0.6231 | NPC25084 |
Remote Similarity | 0.6229 | NPC329631 |
Remote Similarity | 0.6227 | NPC473460 |
Remote Similarity | 0.6226 | NPC234069 |
Remote Similarity | 0.6223 | NPC242159 |
Remote Similarity | 0.6223 | NPC313694 |
Remote Similarity | 0.6223 | NPC106606 |
Remote Similarity | 0.6223 | NPC316906 |
Remote Similarity | 0.6221 | NPC50548 |
Remote Similarity | 0.622 | NPC27887 |
Remote Similarity | 0.6215 | NPC473716 |
Remote Similarity | 0.6215 | NPC475597 |
Remote Similarity | 0.6214 | NPC303581 |
Remote Similarity | 0.6214 | NPC67978 |
Remote Similarity | 0.6205 | NPC14390 |
Remote Similarity | 0.6203 | NPC473360 |
Remote Similarity | 0.6199 | NPC473422 |
Remote Similarity | 0.6197 | NPC66777 |
Remote Similarity | 0.6196 | NPC283079 |
Remote Similarity | 0.6195 | NPC473748 |
Remote Similarity | 0.6193 | NPC476568 |
Remote Similarity | 0.6188 | NPC255253 |
Remote Similarity | 0.6188 | NPC471396 |
Remote Similarity | 0.6186 | NPC245974 |
Remote Similarity | 0.6186 | NPC296085 |
Remote Similarity | 0.6183 | NPC11173 |
Remote Similarity | 0.6179 | NPC4910 |
Remote Similarity | 0.6179 | NPC329731 |
Remote Similarity | 0.6176 | NPC196091 |
Remote Similarity | 0.6175 | NPC218323 |
Remote Similarity | 0.6175 | NPC234318 |
Remote Similarity | 0.6173 | NPC219162 |
Remote Similarity | 0.6173 | NPC202198 |
Remote Similarity | 0.6172 | NPC327005 |
Remote Similarity | 0.6166 | NPC80928 |
Remote Similarity | 0.6165 | NPC158277 |
Remote Similarity | 0.6165 | NPC136797 |
Remote Similarity | 0.6164 | NPC242728 |
Remote Similarity | 0.6161 | NPC235194 |
Remote Similarity | 0.6158 | NPC476569 |
Remote Similarity | 0.6157 | NPC85381 |
Remote Similarity | 0.6157 | NPC471563 |
Remote Similarity | 0.6157 | NPC75179 |
Remote Similarity | 0.6157 | NPC264938 |
Remote Similarity | 0.6154 | NPC473491 |
Remote Similarity | 0.6154 | NPC308267 |
Remote Similarity | 0.615 | NPC264176 |
Remote Similarity | 0.615 | NPC132308 |
Remote Similarity | 0.615 | NPC471650 |
Remote Similarity | 0.6146 | NPC89831 |
Remote Similarity | 0.6143 | NPC314659 |
Remote Similarity | 0.6143 | NPC470112 |
Remote Similarity | 0.6143 | NPC470903 |
Remote Similarity | 0.6143 | NPC167763 |
Remote Similarity | 0.614 | NPC318805 |
Remote Similarity | 0.614 | NPC41122 |
Remote Similarity | 0.6138 | NPC307682 |
Remote Similarity | 0.6134 | NPC471647 |
Remote Similarity | 0.6134 | NPC471646 |
Remote Similarity | 0.6127 | NPC186617 |
Remote Similarity | 0.6126 | NPC268077 |
Remote Similarity | 0.6124 | NPC263507 |
Remote Similarity | 0.6124 | NPC271958 |
Remote Similarity | 0.6124 | NPC35680 |
Remote Similarity | 0.6124 | NPC134413 |
Remote Similarity | 0.6124 | NPC45112 |
Remote Similarity | 0.6122 | NPC214239 |
Remote Similarity | 0.6121 | NPC473008 |
Remote Similarity | 0.6121 | NPC174629 |
Remote Similarity | 0.6117 | NPC49315 |
Remote Similarity | 0.6117 | NPC86469 |
Remote Similarity | 0.6117 | NPC137627 |
Remote Similarity | 0.6117 | NPC66573 |
Remote Similarity | 0.6106 | NPC326333 |
Remote Similarity | 0.6105 | NPC208170 |
Remote Similarity | 0.6105 | NPC216149 |
Remote Similarity | 0.6104 | NPC323969 |
Remote Similarity | 0.6103 | NPC71629 |
Remote Similarity | 0.6101 | NPC281629 |
Remote Similarity | 0.61 | NPC477588 |
Remote Similarity | 0.61 | NPC477585 |
Remote Similarity | 0.61 | NPC477586 |
Remote Similarity | 0.61 | NPC477590 |
Remote Similarity | 0.6098 | NPC471568 |
Remote Similarity | 0.6098 | NPC473693 |
Remote Similarity | 0.6096 | NPC118419 |
Remote Similarity | 0.6096 | NPC50562 |
Remote Similarity | 0.6095 | NPC197335 |
Remote Similarity | 0.6095 | NPC270301 |
Remote Similarity | 0.6093 | NPC477526 |
Remote Similarity | 0.6093 | NPC473407 |
Remote Similarity | 0.6093 | NPC473378 |
Remote Similarity | 0.6089 | NPC471561 |
Remote Similarity | 0.6087 | NPC26108 |
Remote Similarity | 0.6087 | NPC155506 |
Remote Similarity | 0.6087 | NPC159767 |
Remote Similarity | 0.6085 | NPC157931 |
Remote Similarity | 0.6085 | NPC196708 |
Remote Similarity | 0.6085 | NPC299806 |
Remote Similarity | 0.6083 | NPC59827 |
Remote Similarity | 0.6083 | NPC184933 |
Remote Similarity | 0.6081 | NPC207971 |
Remote Similarity | 0.608 | NPC26601 |
Remote Similarity | 0.6078 | NPC141957 |
Remote Similarity | 0.6078 | NPC475393 |
Remote Similarity | 0.6075 | NPC120251 |
Remote Similarity | 0.6073 | NPC71124 |
Remote Similarity | 0.6073 | NPC476989 |
Remote Similarity | 0.607 | NPC67658 |
Remote Similarity | 0.6068 | NPC471648 |
Remote Similarity | 0.6065 | NPC473004 |
Remote Similarity | 0.6061 | NPC478189 |
Remote Similarity | 0.6059 | NPC135006 |
Remote Similarity | 0.6059 | NPC194740 |
Remote Similarity | 0.6055 | NPC470023 |
Remote Similarity | 0.6055 | NPC473371 |
Remote Similarity | 0.6053 | NPC326027 |
Remote Similarity | 0.6053 | NPC473006 |
Remote Similarity | 0.6049 | NPC231198 |
Remote Similarity | 0.6048 | NPC85613 |
Remote Similarity | 0.6042 | NPC83289 |
Remote Similarity | 0.6042 | NPC189724 |
Remote Similarity | 0.6042 | NPC212850 |
Molecular Weight   | 640.35 |
ALogP   | -2.5878 |
MLogP   | 4.98 |
XLogP   | 9.847 |
HDA   | 5 |
HBD   | 0 |
Rotatable Bonds   | 15 |
TPSA   | 48.38 |
RO5 Violation   | 2 |