Drug ID:   | NPD6890 |
Drug Name:   | FR-194738 |
Molecular Formula:   | C27H37NO2S |
Canonical SMILES:   | CCN(Cc1cccc(c1)OCC(OCc1cscc1)(C)C)C/C=C/C#CC(C)(C)C |
Standard InCHI:   | InChI=1S/C27H37NO2S/c1-7-28(16-10-8-9-15-26(2,3)4)19-23-12-11-13-25(18-23)29-22-27(5,6)30-20-24-14-17-31-21-24/h8,10-14,17-18,21H,7,16,19-20,22H2,1-6H3/b10-8+ |
Standard InCHIKey:   | FQZFIVOMFHKBCE-CSKARUKUSA-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 | 0.7267 | NPC172403 |
Intermediate Similarity | 0.7115 | NPC416184 |
Remote Similarity | 0.6899 | NPC307682 |
Remote Similarity | 0.6871 | NPC110337 |
Remote Similarity | 0.6859 | NPC118419 |
Remote Similarity | 0.6846 | NPC53596 |
Remote Similarity | 0.6846 | NPC471308 |
Remote Similarity | 0.6846 | NPC160120 |
Remote Similarity | 0.6846 | NPC17388 |
Remote Similarity | 0.6846 | NPC289330 |
Remote Similarity | 0.6839 | NPC160193 |
Remote Similarity | 0.6774 | NPC471321 |
Remote Similarity | 0.6774 | NPC471306 |
Remote Similarity | 0.677 | NPC314682 |
Remote Similarity | 0.673 | NPC11147 |
Remote Similarity | 0.6728 | NPC213206 |
Remote Similarity | 0.6728 | NPC328750 |
Remote Similarity | 0.6728 | NPC474915 |
Remote Similarity | 0.6728 | NPC188163 |
Remote Similarity | 0.6725 | NPC315707 |
Remote Similarity | 0.6725 | NPC148014 |
Remote Similarity | 0.6725 | NPC65490 |
Remote Similarity | 0.6725 | NPC40389 |
Remote Similarity | 0.6725 | NPC78359 |
Remote Similarity | 0.6725 | NPC129603 |
Remote Similarity | 0.6711 | NPC471315 |
Remote Similarity | 0.6711 | NPC471314 |
Remote Similarity | 0.6687 | NPC7018 |
Remote Similarity | 0.6667 | NPC189908 |
Remote Similarity | 0.6667 | NPC130926 |
Remote Similarity | 0.6667 | NPC217277 |
Remote Similarity | 0.6647 | NPC475959 |
Remote Similarity | 0.6647 | NPC18402 |
Remote Similarity | 0.6646 | NPC193528 |
Remote Similarity | 0.6587 | NPC253883 |
Remote Similarity | 0.6587 | NPC90844 |
Remote Similarity | 0.6587 | NPC95075 |
Remote Similarity | 0.6584 | NPC42793 |
Remote Similarity | 0.6584 | NPC231884 |
Remote Similarity | 0.6584 | NPC167944 |
Remote Similarity | 0.657 | NPC247639 |
Remote Similarity | 0.657 | NPC25084 |
Remote Similarity | 0.6566 | NPC185838 |
Remote Similarity | 0.6545 | NPC476567 |
Remote Similarity | 0.6545 | NPC136860 |
Remote Similarity | 0.6545 | NPC128019 |
Remote Similarity | 0.6522 | NPC149571 |
Remote Similarity | 0.6513 | NPC263835 |
Remote Similarity | 0.6513 | NPC321133 |
Remote Similarity | 0.6512 | NPC78733 |
Remote Similarity | 0.6509 | NPC219162 |
Remote Similarity | 0.65 | NPC6854 |
Remote Similarity | 0.65 | NPC313737 |
Remote Similarity | 0.65 | NPC160692 |
Remote Similarity | 0.65 | NPC285078 |
Remote Similarity | 0.6494 | NPC298486 |
Remote Similarity | 0.6491 | NPC148898 |
Remote Similarity | 0.6488 | NPC51957 |
Remote Similarity | 0.6488 | NPC210437 |
Remote Similarity | 0.6488 | NPC16107 |
Remote Similarity | 0.6488 | NPC106295 |
Remote Similarity | 0.6488 | NPC476151 |
Remote Similarity | 0.6488 | NPC476144 |
Remote Similarity | 0.6488 | NPC179825 |
Remote Similarity | 0.6488 | NPC191376 |
Remote Similarity | 0.6488 | NPC321505 |
Remote Similarity | 0.6481 | NPC131204 |
Remote Similarity | 0.6481 | NPC301050 |
Remote Similarity | 0.6478 | NPC308885 |
Remote Similarity | 0.6478 | NPC255550 |
Remote Similarity | 0.6477 | NPC293871 |
Remote Similarity | 0.6477 | NPC124433 |
Remote Similarity | 0.6474 | NPC323443 |
Remote Similarity | 0.6474 | NPC180756 |
Remote Similarity | 0.6474 | NPC147091 |
Remote Similarity | 0.6471 | NPC274026 |
Remote Similarity | 0.6461 | NPC284842 |
Remote Similarity | 0.645 | NPC24233 |
Remote Similarity | 0.645 | NPC147390 |
Remote Similarity | 0.645 | NPC246587 |
Remote Similarity | 0.645 | NPC428 |
Remote Similarity | 0.645 | NPC476571 |
Remote Similarity | 0.645 | NPC7467 |
Remote Similarity | 0.645 | NPC135538 |
Remote Similarity | 0.6442 | NPC253429 |
Remote Similarity | 0.6442 | NPC220923 |
Remote Similarity | 0.6442 | NPC470707 |
Remote Similarity | 0.6438 | NPC93882 |
Remote Similarity | 0.6438 | NPC130595 |
Remote Similarity | 0.6424 | NPC123761 |
Remote Similarity | 0.642 | NPC230698 |
Remote Similarity | 0.642 | NPC475828 |
Remote Similarity | 0.642 | NPC251454 |
Remote Similarity | 0.642 | NPC205178 |
Remote Similarity | 0.642 | NPC136330 |
Remote Similarity | 0.642 | NPC196609 |
Remote Similarity | 0.642 | NPC73883 |
Remote Similarity | 0.642 | NPC255817 |
Remote Similarity | 0.642 | NPC277042 |
Remote Similarity | 0.6416 | NPC216459 |
Remote Similarity | 0.6416 | NPC41178 |
Remote Similarity | 0.6416 | NPC93593 |
Remote Similarity | 0.6416 | NPC138487 |
Remote Similarity | 0.6414 | NPC258171 |
Remote Similarity | 0.6412 | NPC477565 |
Remote Similarity | 0.6412 | NPC103379 |
Remote Similarity | 0.6402 | NPC36434 |
Remote Similarity | 0.64 | NPC477080 |
Remote Similarity | 0.6398 | NPC266425 |
Remote Similarity | 0.6395 | NPC26601 |
Remote Similarity | 0.6395 | NPC233029 |
Remote Similarity | 0.6395 | NPC210148 |
Remote Similarity | 0.6395 | NPC82285 |
Remote Similarity | 0.6395 | NPC206372 |
Remote Similarity | 0.6395 | NPC133011 |
Remote Similarity | 0.6395 | NPC203424 |
Remote Similarity | 0.6391 | NPC144863 |
Remote Similarity | 0.6384 | NPC475393 |
Remote Similarity | 0.638 | NPC99078 |
Remote Similarity | 0.6379 | NPC146288 |
Remote Similarity | 0.6376 | NPC26524 |
Remote Similarity | 0.6358 | NPC193673 |
Remote Similarity | 0.6358 | NPC45783 |
Remote Similarity | 0.6358 | NPC103947 |
Remote Similarity | 0.6358 | NPC94280 |
Remote Similarity | 0.6358 | NPC328419 |
Remote Similarity | 0.6358 | NPC167096 |
Remote Similarity | 0.6358 | NPC218530 |
Remote Similarity | 0.6358 | NPC471649 |
Remote Similarity | 0.6358 | NPC159150 |
Remote Similarity | 0.6353 | NPC130941 |
Remote Similarity | 0.6352 | NPC283079 |
Remote Similarity | 0.6346 | NPC328267 |
Remote Similarity | 0.6341 | NPC231163 |
Remote Similarity | 0.6341 | NPC318591 |
Remote Similarity | 0.6341 | NPC252107 |
Remote Similarity | 0.6337 | NPC81733 |
Remote Similarity | 0.6337 | NPC326316 |
Remote Similarity | 0.6335 | NPC474200 |
Remote Similarity | 0.6335 | NPC318862 |
Remote Similarity | 0.6333 | NPC130921 |
Remote Similarity | 0.6333 | NPC221877 |
Remote Similarity | 0.6329 | NPC301713 |
Remote Similarity | 0.6329 | NPC218323 |
Remote Similarity | 0.6328 | NPC94292 |
Remote Similarity | 0.6325 | NPC323204 |
Remote Similarity | 0.6325 | NPC470925 |
Remote Similarity | 0.6323 | NPC211992 |
Remote Similarity | 0.6322 | NPC76079 |
Remote Similarity | 0.6319 | NPC180647 |
Remote Similarity | 0.6319 | NPC96406 |
Remote Similarity | 0.6316 | NPC60538 |
Remote Similarity | 0.6316 | NPC92541 |
Remote Similarity | 0.6316 | NPC207824 |
Remote Similarity | 0.6316 | NPC120075 |
Remote Similarity | 0.6313 | NPC250846 |
Remote Similarity | 0.6313 | NPC317272 |
Remote Similarity | 0.6313 | NPC268503 |
Remote Similarity | 0.6313 | NPC42549 |
Remote Similarity | 0.6313 | NPC206941 |
Remote Similarity | 0.6313 | NPC256012 |
Remote Similarity | 0.6313 | NPC240841 |
Remote Similarity | 0.631 | NPC97004 |
Remote Similarity | 0.631 | NPC136951 |
Remote Similarity | 0.631 | NPC161155 |
Remote Similarity | 0.6309 | NPC165646 |
Remote Similarity | 0.6292 | NPC233650 |
Remote Similarity | 0.6286 | NPC234392 |
Remote Similarity | 0.6286 | NPC31311 |
Remote Similarity | 0.628 | NPC145446 |
Remote Similarity | 0.628 | NPC137172 |
Remote Similarity | 0.6279 | NPC192768 |
Remote Similarity | 0.6279 | NPC151895 |
Remote Similarity | 0.6279 | NPC220858 |
Remote Similarity | 0.6279 | NPC13397 |
Remote Similarity | 0.6279 | NPC97221 |
Remote Similarity | 0.6279 | NPC88249 |
Remote Similarity | 0.6272 | NPC313414 |
Remote Similarity | 0.6272 | NPC69623 |
Remote Similarity | 0.6271 | NPC477559 |
Remote Similarity | 0.6271 | NPC97072 |
Remote Similarity | 0.6271 | NPC215829 |
Remote Similarity | 0.6271 | NPC232924 |
Remote Similarity | 0.6271 | NPC266753 |
Remote Similarity | 0.6271 | NPC306902 |
Remote Similarity | 0.6271 | NPC160298 |
Remote Similarity | 0.6268 | NPC471576 |
Remote Similarity | 0.6266 | NPC136112 |
Remote Similarity | 0.6266 | NPC141739 |
Remote Similarity | 0.6266 | NPC320242 |
Remote Similarity | 0.6265 | NPC298821 |
Remote Similarity | 0.6264 | NPC177023 |
Remote Similarity | 0.6257 | NPC59907 |
Remote Similarity | 0.6257 | NPC134858 |
Remote Similarity | 0.6257 | NPC37144 |
Remote Similarity | 0.625 | NPC155838 |
Remote Similarity | 0.6243 | NPC277669 |
Remote Similarity | 0.6243 | NPC76213 |
Remote Similarity | 0.6243 | NPC476568 |
Remote Similarity | 0.6243 | NPC476579 |
TTD   | DIB005811 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 439.25 |
ALogP   | 3.9032 |
MLogP   | 3.99 |
XLogP   | 7.451 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 17 |
TPSA   | 49.94 |
RO5 Violation   | 2 |