Drug ID:   | NPD8093 |
Drug Name:   | MEN-11467 |
Molecular Formula:   | C38H40N4O3 |
Canonical SMILES:   | Cc1ccc(cc1)CC(=O)N([C@@H](C(=N[C@@H]1CCCC[C@@H]1N=C(c1c[nH]c2c1cccc2)O)O)Cc1ccc2c(c1)cccc2)C |
Standard InCHI:   | InChI=1S/C38H40N4O3/c1-25-15-17-26(18-16-25)23-36(43)42(2)35(22-27-19-20-28-9-3-4-10-29(28)21-27)38(45)41-34-14-8-7-13-33(34)40-37(44)31-24-39-32-12-6-5-11-30(31)32/h3-6,9-12,15-21,24,33-35,39H,7-8,13-14,22-23H2,1-2H3,(H,40,44)(H,41,45)/t33-,34+,35+/m0/s1 |
Standard InCHIKey:   | JXDKAWGCUBTYFX-BMPTZRATSA-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 | 0.8385 | NPC94752 |
Intermediate Similarity | 0.8357 | NPC326363 |
Intermediate Similarity | 0.8269 | NPC477715 |
Intermediate Similarity | 0.823 | NPC477714 |
Intermediate Similarity | 0.8203 | NPC325976 |
Intermediate Similarity | 0.8119 | NPC300183 |
Intermediate Similarity | 0.8093 | NPC228835 |
Intermediate Similarity | 0.8086 | NPC478157 |
Intermediate Similarity | 0.799 | NPC75634 |
Intermediate Similarity | 0.7979 | NPC11126 |
Intermediate Similarity | 0.7963 | NPC24370 |
Intermediate Similarity | 0.7963 | NPC319232 |
Intermediate Similarity | 0.7929 | NPC213629 |
Intermediate Similarity | 0.7923 | NPC54420 |
Intermediate Similarity | 0.7882 | NPC131887 |
Intermediate Similarity | 0.7879 | NPC17059 |
Intermediate Similarity | 0.7847 | NPC478158 |
Intermediate Similarity | 0.7847 | NPC162860 |
Intermediate Similarity | 0.782 | NPC6865 |
Intermediate Similarity | 0.782 | NPC153980 |
Intermediate Similarity | 0.7819 | NPC131718 |
Intermediate Similarity | 0.7808 | NPC56109 |
Intermediate Similarity | 0.7808 | NPC191382 |
Intermediate Similarity | 0.7795 | NPC213468 |
Intermediate Similarity | 0.7794 | NPC171317 |
Intermediate Similarity | 0.7778 | NPC98715 |
Intermediate Similarity | 0.7773 | NPC72956 |
Intermediate Similarity | 0.7772 | NPC313791 |
Intermediate Similarity | 0.7756 | NPC293917 |
Intermediate Similarity | 0.775 | NPC321708 |
Intermediate Similarity | 0.7748 | NPC323752 |
Intermediate Similarity | 0.7736 | NPC31385 |
Intermediate Similarity | 0.7736 | NPC75726 |
Intermediate Similarity | 0.7736 | NPC110602 |
Intermediate Similarity | 0.7734 | NPC157828 |
Intermediate Similarity | 0.7734 | NPC195239 |
Intermediate Similarity | 0.7727 | NPC165495 |
Intermediate Similarity | 0.7721 | NPC281049 |
Intermediate Similarity | 0.7707 | NPC473640 |
Intermediate Similarity | 0.7707 | NPC265576 |
Intermediate Similarity | 0.77 | NPC278434 |
Intermediate Similarity | 0.7696 | NPC474896 |
Intermediate Similarity | 0.7696 | NPC11445 |
Intermediate Similarity | 0.7688 | NPC15102 |
Intermediate Similarity | 0.7688 | NPC99939 |
Intermediate Similarity | 0.7688 | NPC308931 |
Intermediate Similarity | 0.7682 | NPC476491 |
Intermediate Similarity | 0.7681 | NPC475506 |
Intermediate Similarity | 0.7681 | NPC471944 |
Intermediate Similarity | 0.7671 | NPC476818 |
Intermediate Similarity | 0.767 | NPC100321 |
Intermediate Similarity | 0.7667 | NPC225821 |
Intermediate Similarity | 0.7667 | NPC46225 |
Intermediate Similarity | 0.7661 | NPC31097 |
Intermediate Similarity | 0.7656 | NPC473376 |
Intermediate Similarity | 0.7653 | NPC471194 |
Intermediate Similarity | 0.7653 | NPC471193 |
Intermediate Similarity | 0.765 | NPC272174 |
Intermediate Similarity | 0.7644 | NPC102423 |
Intermediate Similarity | 0.7644 | NPC193761 |
Intermediate Similarity | 0.7644 | NPC476874 |
Intermediate Similarity | 0.7644 | NPC476073 |
Intermediate Similarity | 0.7644 | NPC155143 |
Intermediate Similarity | 0.7639 | NPC473310 |
Intermediate Similarity | 0.763 | NPC127677 |
Intermediate Similarity | 0.763 | NPC258062 |
Intermediate Similarity | 0.7628 | NPC471192 |
Intermediate Similarity | 0.7617 | NPC63751 |
Intermediate Similarity | 0.7614 | NPC126709 |
Intermediate Similarity | 0.7614 | NPC176199 |
Intermediate Similarity | 0.7614 | NPC215795 |
Intermediate Similarity | 0.7614 | NPC248041 |
Intermediate Similarity | 0.7606 | NPC70922 |
Intermediate Similarity | 0.7606 | NPC211572 |
Intermediate Similarity | 0.7606 | NPC80597 |
Intermediate Similarity | 0.7606 | NPC212376 |
Intermediate Similarity | 0.7606 | NPC75540 |
Intermediate Similarity | 0.7602 | NPC267885 |
Intermediate Similarity | 0.759 | NPC314603 |
Intermediate Similarity | 0.7586 | NPC473763 |
Intermediate Similarity | 0.7586 | NPC117244 |
Intermediate Similarity | 0.758 | NPC155444 |
Intermediate Similarity | 0.7577 | NPC194411 |
Intermediate Similarity | 0.7573 | NPC227582 |
Intermediate Similarity | 0.7565 | NPC160105 |
Intermediate Similarity | 0.7563 | NPC111275 |
Intermediate Similarity | 0.7563 | NPC84827 |
Intermediate Similarity | 0.7563 | NPC14113 |
Intermediate Similarity | 0.7563 | NPC68354 |
Intermediate Similarity | 0.7563 | NPC59269 |
Intermediate Similarity | 0.7563 | NPC145885 |
Intermediate Similarity | 0.7554 | NPC153400 |
Intermediate Similarity | 0.7553 | NPC469765 |
Intermediate Similarity | 0.7553 | NPC73952 |
Intermediate Similarity | 0.7553 | NPC469760 |
Intermediate Similarity | 0.7553 | NPC469786 |
Intermediate Similarity | 0.7553 | NPC25008 |
Intermediate Similarity | 0.7553 | NPC469763 |
Intermediate Similarity | 0.7553 | NPC259644 |
Intermediate Similarity | 0.7551 | NPC469938 |
Intermediate Similarity | 0.7551 | NPC149155 |
Intermediate Similarity | 0.7551 | NPC203468 |
Intermediate Similarity | 0.7551 | NPC110500 |
Intermediate Similarity | 0.7549 | NPC47190 |
Intermediate Similarity | 0.7548 | NPC252338 |
Intermediate Similarity | 0.7537 | NPC83111 |
Intermediate Similarity | 0.7537 | NPC95783 |
Intermediate Similarity | 0.7536 | NPC475288 |
Intermediate Similarity | 0.7525 | NPC283219 |
Intermediate Similarity | 0.7523 | NPC82370 |
Intermediate Similarity | 0.7512 | NPC223791 |
Intermediate Similarity | 0.7512 | NPC271862 |
Intermediate Similarity | 0.7512 | NPC107077 |
Intermediate Similarity | 0.75 | NPC48938 |
Intermediate Similarity | 0.75 | NPC323927 |
Intermediate Similarity | 0.7489 | NPC28945 |
Intermediate Similarity | 0.7489 | NPC184225 |
Intermediate Similarity | 0.7488 | NPC151976 |
Intermediate Similarity | 0.7488 | NPC87856 |
Intermediate Similarity | 0.7487 | NPC91179 |
Intermediate Similarity | 0.7477 | NPC264285 |
Intermediate Similarity | 0.7476 | NPC294693 |
Intermediate Similarity | 0.7475 | NPC235684 |
Intermediate Similarity | 0.7474 | NPC474561 |
Intermediate Similarity | 0.7474 | NPC49954 |
Intermediate Similarity | 0.7469 | NPC478010 |
Intermediate Similarity | 0.7469 | NPC478009 |
Intermediate Similarity | 0.7468 | NPC478006 |
Intermediate Similarity | 0.7465 | NPC203614 |
Intermediate Similarity | 0.7465 | NPC204491 |
Intermediate Similarity | 0.7464 | NPC45459 |
Intermediate Similarity | 0.7464 | NPC315491 |
Intermediate Similarity | 0.7464 | NPC470497 |
Intermediate Similarity | 0.7462 | NPC275305 |
Intermediate Similarity | 0.7462 | NPC37423 |
Intermediate Similarity | 0.7461 | NPC194640 |
Intermediate Similarity | 0.7461 | NPC311276 |
Intermediate Similarity | 0.7455 | NPC470730 |
Intermediate Similarity | 0.7455 | NPC477175 |
Intermediate Similarity | 0.7454 | NPC31700 |
Intermediate Similarity | 0.7454 | NPC267965 |
Intermediate Similarity | 0.7452 | NPC474916 |
Intermediate Similarity | 0.7447 | NPC105818 |
Intermediate Similarity | 0.7447 | NPC24678 |
Intermediate Similarity | 0.7442 | NPC320968 |
Intermediate Similarity | 0.7436 | NPC201700 |
Intermediate Similarity | 0.7436 | NPC78020 |
Intermediate Similarity | 0.7435 | NPC469762 |
Intermediate Similarity | 0.7431 | NPC472285 |
Intermediate Similarity | 0.7422 | NPC475859 |
Intermediate Similarity | 0.7422 | NPC475969 |
Intermediate Similarity | 0.7415 | NPC138370 |
Intermediate Similarity | 0.7409 | NPC282231 |
Intermediate Similarity | 0.74 | NPC300688 |
Intermediate Similarity | 0.7396 | NPC92796 |
Intermediate Similarity | 0.7396 | NPC135141 |
Intermediate Similarity | 0.7389 | NPC165743 |
Intermediate Similarity | 0.7389 | NPC89987 |
Intermediate Similarity | 0.7387 | NPC151939 |
Intermediate Similarity | 0.7385 | NPC132211 |
Intermediate Similarity | 0.7382 | NPC469785 |
Intermediate Similarity | 0.738 | NPC41679 |
Intermediate Similarity | 0.7379 | NPC324149 |
Intermediate Similarity | 0.7379 | NPC99666 |
Intermediate Similarity | 0.7378 | NPC470729 |
Intermediate Similarity | 0.7378 | NPC477176 |
Intermediate Similarity | 0.7373 | NPC314882 |
Intermediate Similarity | 0.7373 | NPC54744 |
Intermediate Similarity | 0.7368 | NPC67288 |
Intermediate Similarity | 0.7368 | NPC470499 |
Intermediate Similarity | 0.736 | NPC6982 |
Intermediate Similarity | 0.7358 | NPC279918 |
Intermediate Similarity | 0.7345 | NPC474877 |
Intermediate Similarity | 0.7345 | NPC477177 |
Intermediate Similarity | 0.7342 | NPC16352 |
Intermediate Similarity | 0.7336 | NPC473362 |
Intermediate Similarity | 0.7336 | NPC166492 |
Intermediate Similarity | 0.7327 | NPC470205 |
Intermediate Similarity | 0.7324 | NPC475070 |
Intermediate Similarity | 0.7321 | NPC229332 |
Intermediate Similarity | 0.7321 | NPC214142 |
Intermediate Similarity | 0.7309 | NPC229893 |
Intermediate Similarity | 0.7308 | NPC107836 |
Intermediate Similarity | 0.7308 | NPC195314 |
Intermediate Similarity | 0.7306 | NPC470731 |
Intermediate Similarity | 0.7304 | NPC171171 |
Intermediate Similarity | 0.7304 | NPC62749 |
Intermediate Similarity | 0.7302 | NPC314957 |
Intermediate Similarity | 0.7299 | NPC213308 |
Intermediate Similarity | 0.7297 | NPC473317 |
Intermediate Similarity | 0.7293 | NPC477549 |
Intermediate Similarity | 0.7291 | NPC472294 |
Intermediate Similarity | 0.7289 | NPC304307 |
Intermediate Similarity | 0.7289 | NPC118559 |
Intermediate Similarity | 0.7289 | NPC124920 |
Intermediate Similarity | 0.7289 | NPC34580 |
Intermediate Similarity | 0.7289 | NPC261251 |
Intermediate Similarity | 0.7284 | NPC315467 |
Intermediate Similarity | 0.7282 | NPC476118 |
Intermediate Similarity | 0.7281 | NPC63279 |
TTD   | DIB009434 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 600.31 |
ALogP   | -2.011 |
MLogP   | 4.87 |
XLogP   | 12.134 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 14 |
TPSA   | 101.28 |
RO5 Violation   | 1 |