Drug ID:   | NPD6646 |
Drug Name:   | napsagatran |
Molecular Formula:   | C26H34N6O6S |
Canonical SMILES:   | OC(=O)CN(C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)CC(=NC[C@@H]1CCCN(C1)C(=N)N)O)C1CC1 |
Standard InCHI:   | InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1 |
Standard InCHIKey:   | BYDKEYCXCIVOOV-JTSKRJEESA-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 | 0.7188 | NPC132636 |
Intermediate Similarity | 0.7089 | NPC32858 |
Intermediate Similarity | 0.7089 | NPC194857 |
Intermediate Similarity | 0.703 | NPC314114 |
Remote Similarity | 0.6914 | NPC217804 |
Remote Similarity | 0.6914 | NPC22883 |
Remote Similarity | 0.6914 | NPC210377 |
Remote Similarity | 0.6914 | NPC5719 |
Remote Similarity | 0.6883 | NPC71684 |
Remote Similarity | 0.6879 | NPC62104 |
Remote Similarity | 0.6879 | NPC1390 |
Remote Similarity | 0.6875 | NPC15068 |
Remote Similarity | 0.6836 | NPC63040 |
Remote Similarity | 0.6821 | NPC324850 |
Remote Similarity | 0.6776 | NPC470544 |
Remote Similarity | 0.6772 | NPC477937 |
Remote Similarity | 0.6732 | NPC470545 |
Remote Similarity | 0.6725 | NPC300443 |
Remote Similarity | 0.6688 | NPC470546 |
Remote Similarity | 0.6686 | NPC311658 |
Remote Similarity | 0.6648 | NPC471527 |
Remote Similarity | 0.659 | NPC286551 |
Remote Similarity | 0.6584 | NPC111428 |
Remote Similarity | 0.6568 | NPC322878 |
Remote Similarity | 0.6494 | NPC473341 |
Remote Similarity | 0.6492 | NPC61332 |
Remote Similarity | 0.6492 | NPC240130 |
Remote Similarity | 0.6484 | NPC276506 |
Remote Similarity | 0.6484 | NPC198254 |
Remote Similarity | 0.6484 | NPC274198 |
Remote Similarity | 0.6481 | NPC473322 |
Remote Similarity | 0.6461 | NPC475544 |
Remote Similarity | 0.6461 | NPC469243 |
Remote Similarity | 0.6452 | NPC239357 |
Remote Similarity | 0.6446 | NPC314835 |
Remote Similarity | 0.6444 | NPC223207 |
Remote Similarity | 0.6432 | NPC196243 |
Remote Similarity | 0.6429 | NPC163392 |
Remote Similarity | 0.6429 | NPC239762 |
Remote Similarity | 0.6425 | NPC73655 |
Remote Similarity | 0.6417 | NPC153554 |
Remote Similarity | 0.6409 | NPC290755 |
Remote Similarity | 0.6409 | NPC471771 |
Remote Similarity | 0.6409 | NPC304074 |
Remote Similarity | 0.6407 | NPC127741 |
Remote Similarity | 0.6404 | NPC24617 |
Remote Similarity | 0.6398 | NPC101719 |
Remote Similarity | 0.6392 | NPC302715 |
Remote Similarity | 0.6374 | NPC315266 |
Remote Similarity | 0.6369 | NPC114806 |
Remote Similarity | 0.6358 | NPC105717 |
Remote Similarity | 0.6335 | NPC22746 |
Remote Similarity | 0.6335 | NPC222466 |
Remote Similarity | 0.6328 | NPC473580 |
Remote Similarity | 0.6303 | NPC255447 |
Remote Similarity | 0.6296 | NPC473404 |
Remote Similarity | 0.6289 | NPC200964 |
Remote Similarity | 0.6279 | NPC209509 |
Remote Similarity | 0.6269 | NPC102959 |
Remote Similarity | 0.6257 | NPC161069 |
Remote Similarity | 0.6257 | NPC468984 |
Remote Similarity | 0.6242 | NPC300315 |
Remote Similarity | 0.6242 | NPC200589 |
Remote Similarity | 0.6237 | NPC60516 |
Remote Similarity | 0.6237 | NPC475532 |
Remote Similarity | 0.6236 | NPC469903 |
Remote Similarity | 0.6235 | NPC476259 |
Remote Similarity | 0.6221 | NPC52748 |
Remote Similarity | 0.622 | NPC319766 |
Remote Similarity | 0.6215 | NPC122590 |
Remote Similarity | 0.6209 | NPC471053 |
Remote Similarity | 0.6209 | NPC471052 |
Remote Similarity | 0.6209 | NPC471051 |
Remote Similarity | 0.6203 | NPC165285 |
Remote Similarity | 0.6194 | NPC474584 |
Remote Similarity | 0.6193 | NPC477632 |
Remote Similarity | 0.6193 | NPC477638 |
Remote Similarity | 0.619 | NPC141050 |
Remote Similarity | 0.6176 | NPC470884 |
Remote Similarity | 0.6176 | NPC92784 |
Remote Similarity | 0.6176 | NPC98424 |
Remote Similarity | 0.6176 | NPC178662 |
Remote Similarity | 0.6176 | NPC476133 |
Remote Similarity | 0.6173 | NPC6975 |
Remote Similarity | 0.6169 | NPC319579 |
Remote Similarity | 0.6163 | NPC77905 |
Remote Similarity | 0.6163 | NPC176226 |
Remote Similarity | 0.6162 | NPC280022 |
Remote Similarity | 0.6149 | NPC202521 |
Remote Similarity | 0.6149 | NPC262077 |
Remote Similarity | 0.6134 | NPC94862 |
Remote Similarity | 0.6118 | NPC471265 |
Remote Similarity | 0.6118 | NPC471264 |
Remote Similarity | 0.6118 | NPC68865 |
Remote Similarity | 0.6117 | NPC17698 |
Remote Similarity | 0.6114 | NPC138775 |
Remote Similarity | 0.6105 | NPC119652 |
Remote Similarity | 0.6105 | NPC469427 |
Remote Similarity | 0.6105 | NPC263493 |
Remote Similarity | 0.6105 | NPC469426 |
Remote Similarity | 0.6105 | NPC97526 |
Remote Similarity | 0.6105 | NPC168113 |
Remote Similarity | 0.6105 | NPC269398 |
Remote Similarity | 0.6099 | NPC469902 |
Remote Similarity | 0.6087 | NPC476990 |
Remote Similarity | 0.6082 | NPC89489 |
Remote Similarity | 0.608 | NPC471820 |
Remote Similarity | 0.608 | NPC471821 |
Remote Similarity | 0.6075 | NPC129486 |
Remote Similarity | 0.6069 | NPC139326 |
Remote Similarity | 0.6069 | NPC197682 |
Remote Similarity | 0.6054 | NPC61004 |
Remote Similarity | 0.6053 | NPC473418 |
Remote Similarity | 0.6045 | NPC13470 |
Remote Similarity | 0.6045 | NPC2501 |
Remote Similarity | 0.6043 | NPC40234 |
Remote Similarity | 0.6038 | NPC14672 |
Remote Similarity | 0.6038 | NPC285926 |
Remote Similarity | 0.6038 | NPC315276 |
Remote Similarity | 0.6026 | NPC329011 |
Remote Similarity | 0.602 | NPC477550 |
Remote Similarity | 0.602 | NPC477552 |
Remote Similarity | 0.6013 | NPC327481 |
Remote Similarity | 0.6013 | NPC33742 |
Remote Similarity | 0.6012 | NPC130309 |
Remote Similarity | 0.6012 | NPC252878 |
Remote Similarity | 0.6011 | NPC475168 |
Remote Similarity | 0.6011 | NPC7817 |
Remote Similarity | 0.6 | NPC313867 |
Remote Similarity | 0.6 | NPC189116 |
Remote Similarity | 0.6 | NPC316008 |
Remote Similarity | 0.6 | NPC254088 |
Remote Similarity | 0.6 | NPC329295 |
Remote Similarity | 0.6 | NPC50016 |
Remote Similarity | 0.6 | NPC63931 |
Remote Similarity | 0.6 | NPC473002 |
Remote Similarity | 0.599 | NPC477636 |
Remote Similarity | 0.599 | NPC469444 |
Remote Similarity | 0.5989 | NPC469904 |
Remote Similarity | 0.5979 | NPC273755 |
Remote Similarity | 0.5979 | NPC306804 |
Remote Similarity | 0.5976 | NPC35996 |
Remote Similarity | 0.5976 | NPC46427 |
Remote Similarity | 0.5976 | NPC325479 |
Remote Similarity | 0.5976 | NPC246079 |
Remote Similarity | 0.5969 | NPC473001 |
Remote Similarity | 0.5966 | NPC314358 |
Remote Similarity | 0.5963 | NPC220698 |
Remote Similarity | 0.5961 | NPC477551 |
Remote Similarity | 0.5957 | NPC46009 |
Remote Similarity | 0.5954 | NPC268841 |
Remote Similarity | 0.5954 | NPC307357 |
Remote Similarity | 0.5954 | NPC46098 |
Remote Similarity | 0.5949 | NPC276949 |
Remote Similarity | 0.5949 | NPC35850 |
Remote Similarity | 0.5947 | NPC158277 |
Remote Similarity | 0.5943 | NPC315283 |
Remote Similarity | 0.5943 | NPC314388 |
Remote Similarity | 0.5941 | NPC287401 |
Remote Similarity | 0.5936 | NPC294516 |
Remote Similarity | 0.5936 | NPC107938 |
Remote Similarity | 0.593 | NPC477631 |
Remote Similarity | 0.5924 | NPC469901 |
Remote Similarity | 0.5924 | NPC473003 |
Remote Similarity | 0.592 | NPC477639 |
Remote Similarity | 0.5912 | NPC470902 |
Remote Similarity | 0.5909 | NPC5620 |
Remote Similarity | 0.5909 | NPC201244 |
Remote Similarity | 0.5909 | NPC477217 |
Remote Similarity | 0.5907 | NPC478007 |
Remote Similarity | 0.5907 | NPC475409 |
Remote Similarity | 0.5907 | NPC170302 |
Remote Similarity | 0.5907 | NPC475564 |
Remote Similarity | 0.5905 | NPC469445 |
Remote Similarity | 0.5902 | NPC323336 |
Remote Similarity | 0.5902 | NPC197743 |
Remote Similarity | 0.5902 | NPC297145 |
Remote Similarity | 0.5902 | NPC326349 |
Remote Similarity | 0.5899 | NPC240848 |
Remote Similarity | 0.589 | NPC302169 |
Remote Similarity | 0.5885 | NPC473546 |
Remote Similarity | 0.5885 | NPC14849 |
Remote Similarity | 0.5879 | NPC175726 |
Remote Similarity | 0.5879 | NPC474082 |
Remote Similarity | 0.5875 | NPC197470 |
Remote Similarity | 0.5873 | NPC475123 |
Remote Similarity | 0.5873 | NPC475204 |
Remote Similarity | 0.5866 | NPC254798 |
Remote Similarity | 0.5864 | NPC328611 |
Remote Similarity | 0.5864 | NPC314992 |
Remote Similarity | 0.5864 | NPC476227 |
Remote Similarity | 0.5864 | NPC326407 |
Remote Similarity | 0.5864 | NPC317725 |
Remote Similarity | 0.5862 | NPC48202 |
Remote Similarity | 0.5855 | NPC182057 |
Remote Similarity | 0.5855 | NPC147298 |
Remote Similarity | 0.5855 | NPC45037 |
Remote Similarity | 0.5855 | NPC269750 |
Remote Similarity | 0.5855 | NPC131450 |
Remote Similarity | 0.5855 | NPC194671 |
TTD   | DIB007190 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 558.23 |
ALogP   | -3.8406 |
MLogP   | 2.89 |
XLogP   | 1.309 |
HDA   | 12 |
HBD   | 5 |
Rotatable Bonds   | 16 |
TPSA   | 197.86 |
RO5 Violation   | 2 |