Drug ID:   | NPD6735 |
Drug Name:   | Telotristat Ethyl |
Molecular Formula:   | C27H26ClF3N6O3 |
Canonical SMILES:   | CCOC(=O)[C@H](Cc1ccc(cc1)c1cc(O[C@@H](C(F)(F)F)c2ccc(cc2n2ccc(n2)C)Cl)nc(=N)[nH]1)N |
Standard InCHI:   | InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 |
Standard InCHIKey:   | MDSQOJYHHZBZKA-GBXCKJPGSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL; IUPHAR/BPS |
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 | 0.709 | NPC104712 |
Intermediate Similarity | 0.7042 | NPC192712 |
Intermediate Similarity | 0.7029 | NPC125597 |
Intermediate Similarity | 0.7025 | NPC315062 |
Intermediate Similarity | 0.7025 | NPC267853 |
Remote Similarity | 0.6996 | NPC244897 |
Remote Similarity | 0.6974 | NPC476874 |
Remote Similarity | 0.6939 | NPC316411 |
Remote Similarity | 0.6904 | NPC473317 |
Remote Similarity | 0.6894 | NPC54744 |
Remote Similarity | 0.6861 | NPC471593 |
Remote Similarity | 0.6838 | NPC123839 |
Remote Similarity | 0.683 | NPC138370 |
Remote Similarity | 0.6826 | NPC193761 |
Remote Similarity | 0.6816 | NPC300114 |
Remote Similarity | 0.6797 | NPC314882 |
Remote Similarity | 0.6793 | NPC478157 |
Remote Similarity | 0.679 | NPC472762 |
Remote Similarity | 0.6765 | NPC36405 |
Remote Similarity | 0.6752 | NPC266249 |
Remote Similarity | 0.6723 | NPC478158 |
Remote Similarity | 0.6721 | NPC24370 |
Remote Similarity | 0.6721 | NPC89987 |
Remote Similarity | 0.6721 | NPC319232 |
Remote Similarity | 0.6709 | NPC118940 |
Remote Similarity | 0.6667 | NPC321708 |
Remote Similarity | 0.6653 | NPC477979 |
Remote Similarity | 0.6652 | NPC235684 |
Remote Similarity | 0.6652 | NPC67288 |
Remote Similarity | 0.6639 | NPC64216 |
Remote Similarity | 0.6639 | NPC318299 |
Remote Similarity | 0.6636 | NPC14113 |
Remote Similarity | 0.6636 | NPC84827 |
Remote Similarity | 0.6636 | NPC145885 |
Remote Similarity | 0.6628 | NPC478006 |
Remote Similarity | 0.6627 | NPC323752 |
Remote Similarity | 0.6627 | NPC323198 |
Remote Similarity | 0.6627 | NPC180504 |
Remote Similarity | 0.6624 | NPC473376 |
Remote Similarity | 0.6614 | NPC177056 |
Remote Similarity | 0.6611 | NPC317752 |
Remote Similarity | 0.661 | NPC476465 |
Remote Similarity | 0.6607 | NPC282103 |
Remote Similarity | 0.6604 | NPC476464 |
Remote Similarity | 0.6591 | NPC267885 |
Remote Similarity | 0.657 | NPC281049 |
Remote Similarity | 0.6568 | NPC243850 |
Remote Similarity | 0.6562 | NPC284678 |
Remote Similarity | 0.6553 | NPC327592 |
Remote Similarity | 0.6545 | NPC149155 |
Remote Similarity | 0.6545 | NPC469938 |
Remote Similarity | 0.6545 | NPC203468 |
Remote Similarity | 0.6545 | NPC110500 |
Remote Similarity | 0.6532 | NPC126709 |
Remote Similarity | 0.6532 | NPC248041 |
Remote Similarity | 0.6532 | NPC213468 |
Remote Similarity | 0.6525 | NPC317373 |
Remote Similarity | 0.6504 | NPC314056 |
Remote Similarity | 0.6494 | NPC245916 |
Remote Similarity | 0.6479 | NPC315467 |
Remote Similarity | 0.6478 | NPC198673 |
Remote Similarity | 0.6473 | NPC221100 |
Remote Similarity | 0.6473 | NPC234078 |
Remote Similarity | 0.6473 | NPC71037 |
Remote Similarity | 0.6462 | NPC56271 |
Remote Similarity | 0.6457 | NPC283219 |
Remote Similarity | 0.6456 | NPC82053 |
Remote Similarity | 0.6455 | NPC478010 |
Remote Similarity | 0.6455 | NPC478009 |
Remote Similarity | 0.6453 | NPC45459 |
Remote Similarity | 0.6453 | NPC315491 |
Remote Similarity | 0.6453 | NPC214428 |
Remote Similarity | 0.6452 | NPC311276 |
Remote Similarity | 0.6444 | NPC469358 |
Remote Similarity | 0.6438 | NPC63751 |
Remote Similarity | 0.6438 | NPC168911 |
Remote Similarity | 0.6435 | NPC55493 |
Remote Similarity | 0.6432 | NPC315555 |
Remote Similarity | 0.6432 | NPC153980 |
Remote Similarity | 0.6432 | NPC207020 |
Remote Similarity | 0.6432 | NPC94752 |
Remote Similarity | 0.6432 | NPC6865 |
Remote Similarity | 0.6431 | NPC478013 |
Remote Similarity | 0.6429 | NPC323927 |
Remote Similarity | 0.6426 | NPC300183 |
Remote Similarity | 0.6425 | NPC313791 |
Remote Similarity | 0.6423 | NPC2395 |
Remote Similarity | 0.642 | NPC471192 |
Remote Similarity | 0.642 | NPC62995 |
Remote Similarity | 0.6419 | NPC314333 |
Remote Similarity | 0.6416 | NPC228835 |
Remote Similarity | 0.6411 | NPC235885 |
Remote Similarity | 0.6411 | NPC474196 |
Remote Similarity | 0.641 | NPC103361 |
Remote Similarity | 0.641 | NPC123395 |
Remote Similarity | 0.6405 | NPC229348 |
Remote Similarity | 0.6404 | NPC278434 |
Remote Similarity | 0.639 | NPC72956 |
Remote Similarity | 0.639 | NPC320968 |
Remote Similarity | 0.6388 | NPC280290 |
Remote Similarity | 0.6387 | NPC238457 |
Remote Similarity | 0.6381 | NPC171393 |
Remote Similarity | 0.6381 | NPC295452 |
Remote Similarity | 0.6379 | NPC135950 |
Remote Similarity | 0.6379 | NPC19692 |
Remote Similarity | 0.6379 | NPC220151 |
Remote Similarity | 0.6374 | NPC471536 |
Remote Similarity | 0.6371 | NPC98715 |
Remote Similarity | 0.6368 | NPC239954 |
Remote Similarity | 0.6364 | NPC471194 |
Remote Similarity | 0.6364 | NPC471193 |
Remote Similarity | 0.6364 | NPC78020 |
Remote Similarity | 0.6364 | NPC75634 |
Remote Similarity | 0.6356 | NPC469896 |
Remote Similarity | 0.6353 | NPC28945 |
Remote Similarity | 0.6353 | NPC15801 |
Remote Similarity | 0.6348 | NPC329858 |
Remote Similarity | 0.6345 | NPC285558 |
Remote Similarity | 0.634 | NPC74413 |
Remote Similarity | 0.6339 | NPC111275 |
Remote Similarity | 0.6339 | NPC59269 |
Remote Similarity | 0.6337 | NPC478012 |
Remote Similarity | 0.6337 | NPC478011 |
Remote Similarity | 0.6329 | NPC474116 |
Remote Similarity | 0.6329 | NPC328596 |
Remote Similarity | 0.6329 | NPC328318 |
Remote Similarity | 0.6327 | NPC192270 |
Remote Similarity | 0.6322 | NPC82370 |
Remote Similarity | 0.6318 | NPC474561 |
Remote Similarity | 0.6318 | NPC49954 |
Remote Similarity | 0.6316 | NPC474195 |
Remote Similarity | 0.6316 | NPC472099 |
Remote Similarity | 0.6316 | NPC99939 |
Remote Similarity | 0.6316 | NPC15102 |
Remote Similarity | 0.6316 | NPC308931 |
Remote Similarity | 0.6314 | NPC312870 |
Remote Similarity | 0.6314 | NPC199851 |
Remote Similarity | 0.6314 | NPC314176 |
Remote Similarity | 0.6314 | NPC294909 |
Remote Similarity | 0.6314 | NPC128265 |
Remote Similarity | 0.6314 | NPC254240 |
Remote Similarity | 0.6311 | NPC313640 |
Remote Similarity | 0.6311 | NPC11126 |
Remote Similarity | 0.6307 | NPC162860 |
Remote Similarity | 0.6304 | NPC196251 |
Remote Similarity | 0.6304 | NPC111602 |
Remote Similarity | 0.6304 | NPC102338 |
Remote Similarity | 0.6304 | NPC63199 |
Remote Similarity | 0.6301 | NPC102423 |
Remote Similarity | 0.6299 | NPC220852 |
Remote Similarity | 0.6298 | NPC474916 |
Remote Similarity | 0.6298 | NPC102008 |
Remote Similarity | 0.6296 | NPC169586 |
Remote Similarity | 0.6293 | NPC304187 |
Remote Similarity | 0.6293 | NPC472292 |
Remote Similarity | 0.6293 | NPC473342 |
Remote Similarity | 0.6293 | NPC477167 |
Remote Similarity | 0.6293 | NPC477166 |
Remote Similarity | 0.6292 | NPC46225 |
Remote Similarity | 0.6292 | NPC225821 |
Remote Similarity | 0.629 | NPC60621 |
Remote Similarity | 0.6289 | NPC240384 |
Remote Similarity | 0.6289 | NPC285343 |
Remote Similarity | 0.6288 | NPC160381 |
Remote Similarity | 0.6287 | NPC471944 |
Remote Similarity | 0.6286 | NPC74969 |
Remote Similarity | 0.6285 | NPC260434 |
Remote Similarity | 0.6284 | NPC131718 |
Remote Similarity | 0.6282 | NPC242209 |
Remote Similarity | 0.6277 | NPC95783 |
Remote Similarity | 0.6277 | NPC83111 |
Remote Similarity | 0.6277 | NPC321939 |
Remote Similarity | 0.6271 | NPC241024 |
Remote Similarity | 0.6271 | NPC32200 |
Remote Similarity | 0.6267 | NPC28848 |
Remote Similarity | 0.6267 | NPC68354 |
Remote Similarity | 0.6267 | NPC293472 |
Remote Similarity | 0.6267 | NPC14325 |
Remote Similarity | 0.6267 | NPC151939 |
Remote Similarity | 0.6266 | NPC127677 |
Remote Similarity | 0.6266 | NPC258062 |
Remote Similarity | 0.6261 | NPC162730 |
Remote Similarity | 0.6261 | NPC260900 |
Remote Similarity | 0.6261 | NPC17059 |
Remote Similarity | 0.626 | NPC472285 |
Remote Similarity | 0.626 | NPC471197 |
Remote Similarity | 0.626 | NPC312645 |
Remote Similarity | 0.6256 | NPC282231 |
Remote Similarity | 0.6255 | NPC227582 |
Remote Similarity | 0.625 | NPC277350 |
Remote Similarity | 0.6245 | NPC470729 |
Remote Similarity | 0.6245 | NPC477176 |
Remote Similarity | 0.6245 | NPC470730 |
Remote Similarity | 0.6245 | NPC477175 |
Remote Similarity | 0.6245 | NPC470497 |
Remote Similarity | 0.6244 | NPC54988 |
Remote Similarity | 0.6239 | NPC55772 |
Remote Similarity | 0.6239 | NPC176199 |
Remote Similarity | 0.6239 | NPC215795 |
Remote Similarity | 0.6235 | NPC96321 |
Molecular Weight   | 574.17 |
ALogP   | 1.0387 |
MLogP   | 3 |
XLogP   | 6.809 |
HDA   | 9 |
HBD   | 3 |
Rotatable Bonds   | 18 |
TPSA   | 127.09 |
RO5 Violation   | 2 |