Drug ID:   | NPD7739 |
Drug Name:   | |
Molecular Formula:   | C32H45N3O7 |
Canonical SMILES:   | C=CCNC1=C2C[C@@H](C)C[C@@H](OC)C(C)[C@H](C)/C=C(C)/[C@H]([C@@H](/C=CC=C(C(=NC(=CC1=O)C2=O)O)/C)OC)OC(=N)O |
Standard InCHI:   | InChI=1S/C32H45N3O7/c1-9-13-34-28-23-14-18(2)15-27(41-8)22(6)20(4)16-21(5)30(42-32(33)39)26(40-7)12-10-11-19(3)31(38)35-24(29(23)37)17-25(28)36/h9-12,16-18,20,22,26-27,30,34H,1,13-15H2,2-8H3,(H2,33,39)(H,35,38)/b12-10-,19-11+,21-16+/t18-,20-,22?,26-,27-,30-/m1/s1 |
Standard InCHIKey:   | YOTQXAVGXAYIGI-RDYMWAEISA-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 |
---|---|---|
High Similarity | 0.9237 | NPC473249 |
Intermediate Similarity | 0.8319 | NPC59751 |
Intermediate Similarity | 0.8319 | NPC271621 |
Intermediate Similarity | 0.8319 | NPC27413 |
Intermediate Similarity | 0.8319 | NPC316325 |
Intermediate Similarity | 0.8067 | NPC5485 |
Intermediate Similarity | 0.7934 | NPC7905 |
Intermediate Similarity | 0.7934 | NPC315652 |
Intermediate Similarity | 0.7903 | NPC315915 |
Intermediate Similarity | 0.7823 | NPC473808 |
Intermediate Similarity | 0.7661 | NPC296361 |
Intermediate Similarity | 0.7154 | NPC133729 |
Intermediate Similarity | 0.7143 | NPC471645 |
Intermediate Similarity | 0.7107 | NPC472616 |
Intermediate Similarity | 0.7059 | NPC314361 |
Intermediate Similarity | 0.7049 | NPC472615 |
Remote Similarity | 0.688 | NPC175585 |
Remote Similarity | 0.6864 | NPC189764 |
Remote Similarity | 0.6864 | NPC205546 |
Remote Similarity | 0.6864 | NPC50902 |
Remote Similarity | 0.6864 | NPC233273 |
Remote Similarity | 0.6769 | NPC476190 |
Remote Similarity | 0.672 | NPC251330 |
Remote Similarity | 0.6696 | NPC472614 |
Remote Similarity | 0.6667 | NPC175614 |
Remote Similarity | 0.6667 | NPC307903 |
Remote Similarity | 0.6667 | NPC140251 |
Remote Similarity | 0.664 | NPC271269 |
Remote Similarity | 0.664 | NPC154601 |
Remote Similarity | 0.6589 | NPC469865 |
Remote Similarity | 0.6585 | NPC34193 |
Remote Similarity | 0.6585 | NPC316250 |
Remote Similarity | 0.6562 | NPC477997 |
Remote Similarity | 0.6554 | NPC201899 |
Remote Similarity | 0.6554 | NPC471674 |
Remote Similarity | 0.6535 | NPC24596 |
Remote Similarity | 0.6532 | NPC469598 |
Remote Similarity | 0.6525 | NPC236322 |
Remote Similarity | 0.6515 | NPC475642 |
Remote Similarity | 0.6484 | NPC24389 |
Remote Similarity | 0.648 | NPC474563 |
Remote Similarity | 0.6475 | NPC476344 |
Remote Similarity | 0.6467 | NPC80738 |
Remote Similarity | 0.6462 | NPC476269 |
Remote Similarity | 0.6452 | NPC175531 |
Remote Similarity | 0.6446 | NPC150041 |
Remote Similarity | 0.6444 | NPC314293 |
Remote Similarity | 0.6434 | NPC122926 |
Remote Similarity | 0.6434 | NPC113012 |
Remote Similarity | 0.6434 | NPC476290 |
Remote Similarity | 0.6429 | NPC469958 |
Remote Similarity | 0.6417 | NPC472613 |
Remote Similarity | 0.6406 | NPC474099 |
Remote Similarity | 0.6389 | NPC230889 |
Remote Similarity | 0.6385 | NPC21713 |
Remote Similarity | 0.6385 | NPC475608 |
Remote Similarity | 0.6385 | NPC170375 |
Remote Similarity | 0.6378 | NPC185929 |
Remote Similarity | 0.6378 | NPC230677 |
Remote Similarity | 0.637 | NPC315210 |
Remote Similarity | 0.637 | NPC315848 |
Remote Similarity | 0.6364 | NPC472536 |
Remote Similarity | 0.6364 | NPC103391 |
Remote Similarity | 0.6357 | NPC298484 |
Remote Similarity | 0.6357 | NPC473578 |
Remote Similarity | 0.635 | NPC315783 |
Remote Similarity | 0.635 | NPC16709 |
Remote Similarity | 0.6349 | NPC474827 |
Remote Similarity | 0.6349 | NPC68001 |
Remote Similarity | 0.6349 | NPC199831 |
Remote Similarity | 0.6349 | NPC474828 |
Remote Similarity | 0.6341 | NPC472162 |
Remote Similarity | 0.6331 | NPC475610 |
Remote Similarity | 0.6328 | NPC315531 |
Remote Similarity | 0.6328 | NPC315426 |
Remote Similarity | 0.6324 | NPC475383 |
Remote Similarity | 0.6324 | NPC156379 |
Remote Similarity | 0.6324 | NPC469515 |
Remote Similarity | 0.632 | NPC313234 |
Remote Similarity | 0.632 | NPC77703 |
Remote Similarity | 0.6308 | NPC469603 |
Remote Similarity | 0.6299 | NPC477000 |
Remote Similarity | 0.6299 | NPC477001 |
Remote Similarity | 0.6296 | NPC241050 |
Remote Similarity | 0.6294 | NPC78189 |
Remote Similarity | 0.6286 | NPC477793 |
Remote Similarity | 0.6286 | NPC329919 |
Remote Similarity | 0.6279 | NPC475150 |
Remote Similarity | 0.625 | NPC314482 |
Remote Similarity | 0.6241 | NPC110294 |
Remote Similarity | 0.623 | NPC116930 |
Remote Similarity | 0.6224 | NPC133089 |
Remote Similarity | 0.622 | NPC55336 |
Remote Similarity | 0.621 | NPC4834 |
Remote Similarity | 0.621 | NPC265662 |
Remote Similarity | 0.6187 | NPC160493 |
Remote Similarity | 0.6187 | NPC469494 |
Remote Similarity | 0.6186 | NPC315395 |
Remote Similarity | 0.6186 | NPC316426 |
Remote Similarity | 0.6183 | NPC72688 |
Remote Similarity | 0.6176 | NPC67917 |
Remote Similarity | 0.6176 | NPC313802 |
Remote Similarity | 0.6176 | NPC314268 |
Remote Similarity | 0.6176 | NPC477515 |
Remote Similarity | 0.6159 | NPC316249 |
Remote Similarity | 0.6143 | NPC313173 |
Remote Similarity | 0.6142 | NPC152718 |
Remote Similarity | 0.6142 | NPC226509 |
Remote Similarity | 0.6142 | NPC128501 |
Remote Similarity | 0.614 | NPC313911 |
Remote Similarity | 0.614 | NPC314854 |
Remote Similarity | 0.6136 | NPC29501 |
Remote Similarity | 0.6131 | NPC477143 |
Remote Similarity | 0.6131 | NPC477140 |
Remote Similarity | 0.6129 | NPC180722 |
Remote Similarity | 0.6129 | NPC165332 |
Remote Similarity | 0.6129 | NPC195645 |
Remote Similarity | 0.6124 | NPC201128 |
Remote Similarity | 0.6119 | NPC176336 |
Remote Similarity | 0.6115 | NPC66855 |
Remote Similarity | 0.6111 | NPC316730 |
Remote Similarity | 0.6099 | NPC96010 |
Remote Similarity | 0.6099 | NPC262845 |
Remote Similarity | 0.6099 | NPC68293 |
Remote Similarity | 0.6099 | NPC317654 |
Remote Similarity | 0.6098 | NPC5418 |
Remote Similarity | 0.6094 | NPC469895 |
Remote Similarity | 0.6083 | NPC116231 |
Remote Similarity | 0.6083 | NPC316186 |
Remote Similarity | 0.6078 | NPC135121 |
Remote Similarity | 0.6074 | NPC30196 |
Remote Similarity | 0.605 | NPC234038 |
Remote Similarity | 0.6043 | NPC190663 |
Remote Similarity | 0.6033 | NPC212598 |
Remote Similarity | 0.6031 | NPC220730 |
Remote Similarity | 0.6031 | NPC470072 |
Remote Similarity | 0.6031 | NPC15413 |
Remote Similarity | 0.6029 | NPC6531 |
Remote Similarity | 0.6017 | NPC161670 |
Remote Similarity | 0.6016 | NPC474244 |
Remote Similarity | 0.6014 | NPC139867 |
Remote Similarity | 0.6 | NPC472433 |
Remote Similarity | 0.6 | NPC475503 |
Remote Similarity | 0.6 | NPC314629 |
Remote Similarity | 0.5985 | NPC156336 |
Remote Similarity | 0.5985 | NPC200412 |
Remote Similarity | 0.5985 | NPC120599 |
Remote Similarity | 0.5972 | NPC307165 |
Remote Similarity | 0.597 | NPC261750 |
Remote Similarity | 0.597 | NPC1111 |
Remote Similarity | 0.597 | NPC60432 |
Remote Similarity | 0.5954 | NPC467022 |
Remote Similarity | 0.5952 | NPC52820 |
Remote Similarity | 0.5952 | NPC472167 |
Remote Similarity | 0.5952 | NPC472166 |
Remote Similarity | 0.5948 | NPC477217 |
Remote Similarity | 0.5948 | NPC201244 |
Remote Similarity | 0.5944 | NPC471586 |
Remote Similarity | 0.5944 | NPC478136 |
Remote Similarity | 0.5938 | NPC314792 |
Remote Similarity | 0.5935 | NPC472264 |
Remote Similarity | 0.5935 | NPC472010 |
Remote Similarity | 0.5932 | NPC16488 |
Remote Similarity | 0.5931 | NPC101372 |
Remote Similarity | 0.5923 | NPC133420 |
Remote Similarity | 0.5923 | NPC469604 |
Remote Similarity | 0.5923 | NPC205176 |
Remote Similarity | 0.592 | NPC272050 |
Remote Similarity | 0.5917 | NPC476141 |
Remote Similarity | 0.5917 | NPC202056 |
Remote Similarity | 0.5917 | NPC472161 |
Remote Similarity | 0.5912 | NPC209734 |
Remote Similarity | 0.5909 | NPC207820 |
Remote Similarity | 0.5906 | NPC161855 |
Remote Similarity | 0.5906 | NPC203627 |
Remote Similarity | 0.5902 | NPC115179 |
Remote Similarity | 0.5902 | NPC106040 |
Remote Similarity | 0.5894 | NPC153007 |
Remote Similarity | 0.5891 | NPC473596 |
Remote Similarity | 0.5887 | NPC476049 |
Remote Similarity | 0.5887 | NPC316133 |
Remote Similarity | 0.5887 | NPC318445 |
Remote Similarity | 0.5882 | NPC14575 |
Remote Similarity | 0.5882 | NPC196487 |
Remote Similarity | 0.5874 | NPC204556 |
Remote Similarity | 0.5873 | NPC473291 |
Remote Similarity | 0.5871 | NPC119569 |
Remote Similarity | 0.587 | NPC470276 |
Remote Similarity | 0.587 | NPC9714 |
Remote Similarity | 0.5867 | NPC471672 |
Remote Similarity | 0.5865 | NPC474725 |
Remote Similarity | 0.5864 | NPC114806 |
Remote Similarity | 0.5859 | NPC475053 |
Remote Similarity | 0.5857 | NPC160688 |
Remote Similarity | 0.5855 | NPC470886 |
Remote Similarity | 0.5854 | NPC475995 |
Remote Similarity | 0.5854 | NPC477866 |
Remote Similarity | 0.5854 | NPC281942 |
Remote Similarity | 0.5854 | NPC474098 |
Remote Similarity | 0.5854 | NPC232426 |
Molecular Weight   | 583.33 |
ALogP   | 2.9168 |
MLogP   | 3.88 |
XLogP   | 4.341 |
HDA   | 10 |
HBD   | 4 |
Rotatable Bonds   | 16 |
TPSA   | 150.53 |
RO5 Violation   | 0 |