Drug ID:   | NPD3947 |
Drug Name:   | SPPI-339 |
Molecular Formula:   | C20H22N2O4 |
Canonical SMILES:   | CCOC(=O)c1ccc(cc1)NC(=O)CCn1ccc2c1CCCC2=O |
Standard InCHI:   | InChI=1S/C20H22N2O4/c1-2-26-20(25)14-6-8-15(9-7-14)21-19(24)11-13-22-12-10-16-17(22)4-3-5-18(16)23/h6-10,12H,2-5,11,13H2,1H3,(H,21,24) |
Standard InCHIKey:   | WAIQLOAEOYCILQ-UHFFFAOYSA-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 | 0.8229 | NPC138370 |
Intermediate Similarity | 0.8122 | NPC103361 |
Intermediate Similarity | 0.8103 | NPC135950 |
Intermediate Similarity | 0.8063 | NPC282103 |
Intermediate Similarity | 0.7927 | NPC160381 |
Intermediate Similarity | 0.7919 | NPC202812 |
Intermediate Similarity | 0.7914 | NPC249614 |
Intermediate Similarity | 0.7913 | NPC118940 |
Intermediate Similarity | 0.7897 | NPC83111 |
Intermediate Similarity | 0.7889 | NPC67288 |
Intermediate Similarity | 0.7885 | NPC36405 |
Intermediate Similarity | 0.7732 | NPC477003 |
Intermediate Similarity | 0.7729 | NPC123839 |
Intermediate Similarity | 0.7716 | NPC469489 |
Intermediate Similarity | 0.7716 | NPC154339 |
Intermediate Similarity | 0.7707 | NPC82053 |
Intermediate Similarity | 0.7704 | NPC278434 |
Intermediate Similarity | 0.7688 | NPC267343 |
Intermediate Similarity | 0.7673 | NPC123395 |
Intermediate Similarity | 0.767 | NPC243850 |
Intermediate Similarity | 0.7667 | NPC477979 |
Intermediate Similarity | 0.7644 | NPC469529 |
Intermediate Similarity | 0.7633 | NPC266249 |
Intermediate Similarity | 0.7612 | NPC245916 |
Intermediate Similarity | 0.7598 | NPC471944 |
Intermediate Similarity | 0.7592 | NPC191310 |
Intermediate Similarity | 0.7588 | NPC476460 |
Intermediate Similarity | 0.7581 | NPC477788 |
Intermediate Similarity | 0.7573 | NPC132539 |
Intermediate Similarity | 0.7566 | NPC114637 |
Intermediate Similarity | 0.7554 | NPC107287 |
Intermediate Similarity | 0.7546 | NPC229893 |
Intermediate Similarity | 0.7537 | NPC474916 |
Intermediate Similarity | 0.7523 | NPC74360 |
Intermediate Similarity | 0.7513 | NPC84347 |
Intermediate Similarity | 0.75 | NPC74413 |
Intermediate Similarity | 0.7488 | NPC318299 |
Intermediate Similarity | 0.7488 | NPC289086 |
Intermediate Similarity | 0.7477 | NPC316411 |
Intermediate Similarity | 0.7476 | NPC57398 |
Intermediate Similarity | 0.7476 | NPC260900 |
Intermediate Similarity | 0.7475 | NPC19692 |
Intermediate Similarity | 0.7475 | NPC220151 |
Intermediate Similarity | 0.7474 | NPC111275 |
Intermediate Similarity | 0.7465 | NPC57797 |
Intermediate Similarity | 0.7465 | NPC250807 |
Intermediate Similarity | 0.7463 | NPC55493 |
Intermediate Similarity | 0.7462 | NPC46895 |
Intermediate Similarity | 0.7453 | NPC317752 |
Intermediate Similarity | 0.7451 | NPC131887 |
Intermediate Similarity | 0.7443 | NPC122968 |
Intermediate Similarity | 0.7443 | NPC477787 |
Intermediate Similarity | 0.7443 | NPC228377 |
Intermediate Similarity | 0.7443 | NPC328186 |
Intermediate Similarity | 0.7441 | NPC82370 |
Intermediate Similarity | 0.7438 | NPC109922 |
Intermediate Similarity | 0.7438 | NPC472116 |
Intermediate Similarity | 0.7438 | NPC102592 |
Intermediate Similarity | 0.7438 | NPC472293 |
Intermediate Similarity | 0.7438 | NPC79356 |
Intermediate Similarity | 0.7431 | NPC473850 |
Intermediate Similarity | 0.743 | NPC472285 |
Intermediate Similarity | 0.7429 | NPC472070 |
Intermediate Similarity | 0.7421 | NPC267853 |
Intermediate Similarity | 0.7418 | NPC474412 |
Intermediate Similarity | 0.7415 | NPC472297 |
Intermediate Similarity | 0.7415 | NPC472296 |
Intermediate Similarity | 0.7407 | NPC276657 |
Intermediate Similarity | 0.7407 | NPC14686 |
Intermediate Similarity | 0.74 | NPC102338 |
Intermediate Similarity | 0.74 | NPC196251 |
Intermediate Similarity | 0.74 | NPC63199 |
Intermediate Similarity | 0.74 | NPC111602 |
Intermediate Similarity | 0.7399 | NPC170751 |
Intermediate Similarity | 0.7397 | NPC473506 |
Intermediate Similarity | 0.7397 | NPC319232 |
Intermediate Similarity | 0.7397 | NPC24370 |
Intermediate Similarity | 0.7387 | NPC244897 |
Intermediate Similarity | 0.7385 | NPC76565 |
Intermediate Similarity | 0.7374 | NPC207851 |
Intermediate Similarity | 0.7371 | NPC221100 |
Intermediate Similarity | 0.7371 | NPC234078 |
Intermediate Similarity | 0.7368 | NPC314855 |
Intermediate Similarity | 0.7368 | NPC313796 |
Intermediate Similarity | 0.7368 | NPC300156 |
Intermediate Similarity | 0.7368 | NPC313345 |
Intermediate Similarity | 0.7368 | NPC315638 |
Intermediate Similarity | 0.7364 | NPC476110 |
Intermediate Similarity | 0.7364 | NPC146824 |
Intermediate Similarity | 0.7364 | NPC475600 |
Intermediate Similarity | 0.7364 | NPC475631 |
Intermediate Similarity | 0.7364 | NPC87152 |
Intermediate Similarity | 0.7361 | NPC269270 |
Intermediate Similarity | 0.7352 | NPC475498 |
Intermediate Similarity | 0.7352 | NPC475137 |
Intermediate Similarity | 0.7347 | NPC55772 |
Intermediate Similarity | 0.7347 | NPC248462 |
Intermediate Similarity | 0.7346 | NPC472752 |
Intermediate Similarity | 0.7346 | NPC478158 |
Intermediate Similarity | 0.7342 | NPC292416 |
Intermediate Similarity | 0.7342 | NPC315062 |
Intermediate Similarity | 0.7342 | NPC473689 |
Intermediate Similarity | 0.7342 | NPC316841 |
Intermediate Similarity | 0.734 | NPC472295 |
Intermediate Similarity | 0.734 | NPC269886 |
Intermediate Similarity | 0.734 | NPC81802 |
Intermediate Similarity | 0.734 | NPC247735 |
Intermediate Similarity | 0.734 | NPC472210 |
Intermediate Similarity | 0.7337 | NPC112741 |
Intermediate Similarity | 0.7336 | NPC4421 |
Intermediate Similarity | 0.7336 | NPC478157 |
Intermediate Similarity | 0.7333 | NPC315545 |
Intermediate Similarity | 0.7333 | NPC4687 |
Intermediate Similarity | 0.7333 | NPC314297 |
Intermediate Similarity | 0.7333 | NPC15801 |
Intermediate Similarity | 0.733 | NPC471977 |
Intermediate Similarity | 0.733 | NPC475644 |
Intermediate Similarity | 0.733 | NPC471190 |
Intermediate Similarity | 0.733 | NPC475362 |
Intermediate Similarity | 0.733 | NPC470486 |
Intermediate Similarity | 0.7327 | NPC472099 |
Intermediate Similarity | 0.7324 | NPC323551 |
Intermediate Similarity | 0.7324 | NPC219087 |
Intermediate Similarity | 0.7324 | NPC280473 |
Intermediate Similarity | 0.7321 | NPC327592 |
Intermediate Similarity | 0.7317 | NPC473814 |
Intermediate Similarity | 0.7317 | NPC227582 |
Intermediate Similarity | 0.7317 | NPC78767 |
Intermediate Similarity | 0.7313 | NPC221873 |
Intermediate Similarity | 0.7311 | NPC309845 |
Intermediate Similarity | 0.731 | NPC61011 |
Intermediate Similarity | 0.731 | NPC73994 |
Intermediate Similarity | 0.7309 | NPC320324 |
Intermediate Similarity | 0.7309 | NPC319880 |
Intermediate Similarity | 0.7309 | NPC49547 |
Intermediate Similarity | 0.7309 | NPC244839 |
Intermediate Similarity | 0.7306 | NPC122436 |
Intermediate Similarity | 0.7301 | NPC101350 |
Intermediate Similarity | 0.73 | NPC235684 |
Intermediate Similarity | 0.7299 | NPC39679 |
Intermediate Similarity | 0.7296 | NPC14113 |
Intermediate Similarity | 0.7296 | NPC284775 |
Intermediate Similarity | 0.7296 | NPC145885 |
Intermediate Similarity | 0.7296 | NPC84827 |
Intermediate Similarity | 0.7295 | NPC470279 |
Intermediate Similarity | 0.7294 | NPC2395 |
Intermediate Similarity | 0.7291 | NPC472292 |
Intermediate Similarity | 0.729 | NPC51008 |
Intermediate Similarity | 0.729 | NPC41724 |
Intermediate Similarity | 0.7289 | NPC477549 |
Intermediate Similarity | 0.7286 | NPC238457 |
Intermediate Similarity | 0.7286 | NPC277350 |
Intermediate Similarity | 0.7286 | NPC317373 |
Intermediate Similarity | 0.7285 | NPC74575 |
Intermediate Similarity | 0.7285 | NPC478078 |
Intermediate Similarity | 0.7277 | NPC329858 |
Intermediate Similarity | 0.7277 | NPC237702 |
Intermediate Similarity | 0.7273 | NPC71037 |
Intermediate Similarity | 0.7273 | NPC235885 |
Intermediate Similarity | 0.7269 | NPC312645 |
Intermediate Similarity | 0.7265 | NPC475303 |
Intermediate Similarity | 0.7265 | NPC475596 |
Intermediate Similarity | 0.7265 | NPC260434 |
Intermediate Similarity | 0.7257 | NPC235685 |
Intermediate Similarity | 0.7255 | NPC88315 |
Intermediate Similarity | 0.7255 | NPC304203 |
Intermediate Similarity | 0.7254 | NPC470894 |
Intermediate Similarity | 0.7251 | NPC183777 |
Intermediate Similarity | 0.7248 | NPC323969 |
Intermediate Similarity | 0.7246 | NPC477004 |
Intermediate Similarity | 0.7246 | NPC241024 |
Intermediate Similarity | 0.7244 | NPC475406 |
Intermediate Similarity | 0.7244 | NPC327769 |
Intermediate Similarity | 0.7243 | NPC110182 |
Intermediate Similarity | 0.7243 | NPC473493 |
Intermediate Similarity | 0.7243 | NPC6865 |
Intermediate Similarity | 0.7243 | NPC153980 |
Intermediate Similarity | 0.7243 | NPC476467 |
Intermediate Similarity | 0.724 | NPC42372 |
Intermediate Similarity | 0.724 | NPC470018 |
Intermediate Similarity | 0.7235 | NPC158020 |
Intermediate Similarity | 0.7235 | NPC212768 |
Intermediate Similarity | 0.7235 | NPC473115 |
Intermediate Similarity | 0.7235 | NPC75600 |
Intermediate Similarity | 0.7235 | NPC6576 |
Intermediate Similarity | 0.7235 | NPC473089 |
Intermediate Similarity | 0.7232 | NPC196718 |
Intermediate Similarity | 0.7232 | NPC30456 |
Intermediate Similarity | 0.723 | NPC314834 |
Intermediate Similarity | 0.7225 | NPC162730 |
Intermediate Similarity | 0.7225 | NPC242116 |
Intermediate Similarity | 0.7222 | NPC152768 |
Intermediate Similarity | 0.7222 | NPC42678 |
Intermediate Similarity | 0.7222 | NPC148183 |
Intermediate Similarity | 0.7222 | NPC207531 |
Intermediate Similarity | 0.7222 | NPC477909 |
Intermediate Similarity | 0.7222 | NPC471192 |
Intermediate Similarity | 0.7222 | NPC477907 |
Intermediate Similarity | 0.722 | NPC93390 |
Intermediate Similarity | 0.7217 | NPC470190 |
TTD   | DIB007250 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 354.16 |
ALogP   | -0.575 |
MLogP   | 3 |
XLogP   | 2.616 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 77.4 |
RO5 Violation   | 0 |