Drug ID:   | NPD8523 |
Drug Name:   | Ledipasvir |
Molecular Formula:   | C49H54F2N8O6 |
Canonical SMILES:   | COC(=N[C@H](C(=O)N1CC2(C[C@H]1c1ncc([nH]1)c1ccc3c(c1)C(F)(F)c1c3ccc(c1)c1ccc3c(c1)[nH]c(n3)[C@@H]1[C@H]3CC[C@@H](N1C(=O)[C@H](C(C)C)N=C(OC)O)C3)CC2)C(C)C)O |
Standard InCHI:   | InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1 |
Standard InCHIKey:   | VRTWBAAJJOHBQU-KMWAZVGDSA-N |
Max Developmental Stage:   | Approved |
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 |
---|---|---|
Intermediate Similarity | 0.7542 | NPC69843 |
Intermediate Similarity | 0.7089 | NPC54981 |
Remote Similarity | 0.6962 | NPC71238 |
Remote Similarity | 0.6872 | NPC238945 |
Remote Similarity | 0.6872 | NPC267811 |
Remote Similarity | 0.687 | NPC155444 |
Remote Similarity | 0.6867 | NPC191382 |
Remote Similarity | 0.6867 | NPC56109 |
Remote Similarity | 0.6844 | NPC477714 |
Remote Similarity | 0.6787 | NPC477633 |
Remote Similarity | 0.6778 | NPC54420 |
Remote Similarity | 0.6765 | NPC473376 |
Remote Similarity | 0.6736 | NPC320968 |
Remote Similarity | 0.6735 | NPC477715 |
Remote Similarity | 0.6723 | NPC171317 |
Remote Similarity | 0.6722 | NPC107077 |
Remote Similarity | 0.6722 | NPC223791 |
Remote Similarity | 0.6722 | NPC162860 |
Remote Similarity | 0.6719 | NPC478029 |
Remote Similarity | 0.6708 | NPC75634 |
Remote Similarity | 0.6706 | NPC478028 |
Remote Similarity | 0.6694 | NPC470731 |
Remote Similarity | 0.6694 | NPC470732 |
Remote Similarity | 0.668 | NPC54744 |
Remote Similarity | 0.668 | NPC282247 |
Remote Similarity | 0.6652 | NPC16659 |
Remote Similarity | 0.6621 | NPC300238 |
Remote Similarity | 0.6612 | NPC116555 |
Remote Similarity | 0.6608 | NPC265710 |
Remote Similarity | 0.6595 | NPC213629 |
Remote Similarity | 0.6585 | NPC478157 |
Remote Similarity | 0.658 | NPC94752 |
Remote Similarity | 0.6571 | NPC110602 |
Remote Similarity | 0.6571 | NPC75726 |
Remote Similarity | 0.6571 | NPC31385 |
Remote Similarity | 0.6564 | NPC473380 |
Remote Similarity | 0.6564 | NPC240088 |
Remote Similarity | 0.6549 | NPC317054 |
Remote Similarity | 0.6523 | NPC935 |
Remote Similarity | 0.6523 | NPC267078 |
Remote Similarity | 0.6516 | NPC478158 |
Remote Similarity | 0.6513 | NPC473640 |
Remote Similarity | 0.65 | NPC469308 |
Remote Similarity | 0.65 | NPC472207 |
Remote Similarity | 0.65 | NPC475506 |
Remote Similarity | 0.6498 | NPC474357 |
Remote Similarity | 0.6496 | NPC476491 |
Remote Similarity | 0.6485 | NPC100321 |
Remote Similarity | 0.6484 | NPC470323 |
Remote Similarity | 0.6481 | NPC472846 |
Remote Similarity | 0.6473 | NPC155143 |
Remote Similarity | 0.6466 | NPC99939 |
Remote Similarity | 0.6466 | NPC308931 |
Remote Similarity | 0.6443 | NPC64216 |
Remote Similarity | 0.6441 | NPC315617 |
Remote Similarity | 0.6441 | NPC314058 |
Remote Similarity | 0.6441 | NPC316359 |
Remote Similarity | 0.6441 | NPC316018 |
Remote Similarity | 0.6431 | NPC323244 |
Remote Similarity | 0.642 | NPC475859 |
Remote Similarity | 0.642 | NPC474877 |
Remote Similarity | 0.642 | NPC475969 |
Remote Similarity | 0.6417 | NPC293917 |
Remote Similarity | 0.6381 | NPC477175 |
Remote Similarity | 0.6381 | NPC470729 |
Remote Similarity | 0.6381 | NPC477176 |
Remote Similarity | 0.6381 | NPC470730 |
Remote Similarity | 0.6379 | NPC317701 |
Remote Similarity | 0.6371 | NPC471603 |
Remote Similarity | 0.6371 | NPC63279 |
Remote Similarity | 0.6368 | NPC215584 |
Remote Similarity | 0.6368 | NPC44773 |
Remote Similarity | 0.6357 | NPC477177 |
Remote Similarity | 0.6353 | NPC19170 |
Remote Similarity | 0.6352 | NPC228835 |
Remote Similarity | 0.6348 | NPC68354 |
Remote Similarity | 0.6346 | NPC297642 |
Remote Similarity | 0.6346 | NPC325976 |
Remote Similarity | 0.6344 | NPC194411 |
Remote Similarity | 0.6342 | NPC156003 |
Remote Similarity | 0.634 | NPC17059 |
Remote Similarity | 0.6339 | NPC470203 |
Remote Similarity | 0.6337 | NPC193761 |
Remote Similarity | 0.6332 | NPC165743 |
Remote Similarity | 0.6332 | NPC37423 |
Remote Similarity | 0.6332 | NPC328924 |
Remote Similarity | 0.6332 | NPC89987 |
Remote Similarity | 0.6332 | NPC275305 |
Remote Similarity | 0.633 | NPC114209 |
Remote Similarity | 0.6323 | NPC41257 |
Remote Similarity | 0.632 | NPC215795 |
Remote Similarity | 0.632 | NPC176199 |
Remote Similarity | 0.632 | NPC11126 |
Remote Similarity | 0.631 | NPC473310 |
Remote Similarity | 0.631 | NPC281049 |
Remote Similarity | 0.6307 | NPC474389 |
Remote Similarity | 0.6304 | NPC475258 |
Remote Similarity | 0.6304 | NPC280852 |
Remote Similarity | 0.6299 | NPC474896 |
Remote Similarity | 0.6296 | NPC300183 |
Remote Similarity | 0.6295 | NPC470204 |
Remote Similarity | 0.6284 | NPC158055 |
Remote Similarity | 0.628 | NPC473547 |
Remote Similarity | 0.628 | NPC475602 |
Remote Similarity | 0.6279 | NPC297862 |
Remote Similarity | 0.6278 | NPC216643 |
Remote Similarity | 0.6275 | NPC31097 |
Remote Similarity | 0.6275 | NPC312942 |
Remote Similarity | 0.6275 | NPC327095 |
Remote Similarity | 0.6268 | NPC125181 |
Remote Similarity | 0.6268 | NPC263117 |
Remote Similarity | 0.6268 | NPC242872 |
Remote Similarity | 0.6265 | NPC909 |
Remote Similarity | 0.6265 | NPC475338 |
Remote Similarity | 0.6264 | NPC171393 |
Remote Similarity | 0.6264 | NPC295452 |
Remote Similarity | 0.6255 | NPC97388 |
Remote Similarity | 0.625 | NPC318065 |
Remote Similarity | 0.625 | NPC284102 |
Remote Similarity | 0.625 | NPC206819 |
Remote Similarity | 0.625 | NPC195314 |
Remote Similarity | 0.625 | NPC40455 |
Remote Similarity | 0.625 | NPC56765 |
Remote Similarity | 0.6245 | NPC321708 |
Remote Similarity | 0.624 | NPC153980 |
Remote Similarity | 0.624 | NPC265576 |
Remote Similarity | 0.624 | NPC6865 |
Remote Similarity | 0.6236 | NPC28945 |
Remote Similarity | 0.6235 | NPC473362 |
Remote Similarity | 0.6235 | NPC471506 |
Remote Similarity | 0.6235 | NPC166492 |
Remote Similarity | 0.623 | NPC472027 |
Remote Similarity | 0.6229 | NPC476527 |
Remote Similarity | 0.6227 | NPC63109 |
Remote Similarity | 0.6225 | NPC475165 |
Remote Similarity | 0.6215 | NPC473757 |
Remote Similarity | 0.6211 | NPC253987 |
Remote Similarity | 0.6208 | NPC474180 |
Remote Similarity | 0.6208 | NPC188821 |
Remote Similarity | 0.6206 | NPC477634 |
Remote Similarity | 0.6205 | NPC286427 |
Remote Similarity | 0.62 | NPC250129 |
Remote Similarity | 0.62 | NPC72956 |
Remote Similarity | 0.6198 | NPC229332 |
Remote Similarity | 0.6196 | NPC272174 |
Remote Similarity | 0.6192 | NPC326363 |
Remote Similarity | 0.6189 | NPC475151 |
Remote Similarity | 0.6187 | NPC476817 |
Remote Similarity | 0.6186 | NPC280290 |
Remote Similarity | 0.618 | NPC477109 |
Remote Similarity | 0.618 | NPC213468 |
Remote Similarity | 0.618 | NPC477107 |
Remote Similarity | 0.618 | NPC477108 |
Remote Similarity | 0.6178 | NPC135141 |
Remote Similarity | 0.6178 | NPC92796 |
Remote Similarity | 0.6175 | NPC471193 |
Remote Similarity | 0.6175 | NPC471194 |
Remote Similarity | 0.6173 | NPC473747 |
Remote Similarity | 0.6169 | NPC477065 |
Remote Similarity | 0.6168 | NPC472843 |
Remote Similarity | 0.6167 | NPC47190 |
Remote Similarity | 0.6167 | NPC90723 |
Remote Similarity | 0.6166 | NPC471192 |
Remote Similarity | 0.6162 | NPC472845 |
Remote Similarity | 0.616 | NPC475422 |
Remote Similarity | 0.6151 | NPC31700 |
Remote Similarity | 0.615 | NPC122141 |
Remote Similarity | 0.6147 | NPC161861 |
Remote Similarity | 0.6147 | NPC42483 |
Remote Similarity | 0.6145 | NPC87755 |
Remote Similarity | 0.6145 | NPC478006 |
Remote Similarity | 0.6142 | NPC201831 |
Remote Similarity | 0.6142 | NPC17487 |
Remote Similarity | 0.614 | NPC476493 |
Remote Similarity | 0.6138 | NPC476073 |
Remote Similarity | 0.6137 | NPC59269 |
Remote Similarity | 0.6129 | NPC475288 |
Remote Similarity | 0.6126 | NPC250835 |
Remote Similarity | 0.6126 | NPC53947 |
Remote Similarity | 0.6125 | NPC476460 |
Remote Similarity | 0.6117 | NPC314882 |
Remote Similarity | 0.6116 | NPC195239 |
Remote Similarity | 0.6116 | NPC157828 |
Remote Similarity | 0.6114 | NPC49217 |
Remote Similarity | 0.6113 | NPC285343 |
Remote Similarity | 0.6113 | NPC321939 |
Remote Similarity | 0.6109 | NPC473317 |
Remote Similarity | 0.6107 | NPC478010 |
Remote Similarity | 0.6107 | NPC478009 |
Remote Similarity | 0.6102 | NPC251936 |
Remote Similarity | 0.6102 | NPC470205 |
Remote Similarity | 0.61 | NPC125597 |
Remote Similarity | 0.61 | NPC471386 |
Remote Similarity | 0.6096 | NPC472587 |
Remote Similarity | 0.6096 | NPC317105 |
Remote Similarity | 0.6091 | NPC11445 |
Remote Similarity | 0.6087 | NPC201700 |
Remote Similarity | 0.6085 | NPC477042 |
Remote Similarity | 0.6085 | NPC91179 |
Remote Similarity | 0.6085 | NPC300688 |
TTD   | DIB013220 |
DrugBank   | DB09027 |
ChEMBL   | CHEMBL2374220 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | D10442 |
PubChem CID   | |
ChEBI   | 85089 |
CAS Number   | 1256388-51-8 |
Molecular Weight   | 888.41 |
ALogP   | -0.0493 |
MLogP   | 5.09 |
XLogP   | 8.723 |
HDA   | 14 |
HBD   | 4 |
Rotatable Bonds   | 24 |
TPSA   | 181.62 |
RO5 Violation   | 3 |