Drug ID:   | NPD7470 |
Drug Name:   | POL-443 |
Molecular Formula:   | C30H36N4O6 |
Canonical SMILES:   | CC(C[C@@H](C(=N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)O)N=C([C@@H]1CCCN1C(=O)OCc1ccccc1)O)C |
Standard InCHI:   | InChI=1S/C30H36N4O6/c1-19(2)15-24(27(35)33-25(29(37)38)16-21-17-31-23-12-7-6-11-22(21)23)32-28(36)26-13-8-14-34(26)30(39)40-18-20-9-4-3-5-10-20/h3-7,9-12,17,19,24-26,31H,8,13-16,18H2,1-2H3,(H,32,36)(H,33,35)(H,37,38)/t24-,25-,26-/m0/s1 |
Standard InCHIKey:   | LCCDOHWSIHXCRI-GSDHBNRESA-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 |
---|---|---|
High Similarity | 0.898 | NPC478158 |
High Similarity | 0.8945 | NPC478157 |
High Similarity | 0.873 | NPC321708 |
High Similarity | 0.8687 | NPC54420 |
High Similarity | 0.868 | NPC473376 |
High Similarity | 0.8657 | NPC75634 |
High Similarity | 0.8632 | NPC213629 |
High Similarity | 0.8614 | NPC54744 |
High Similarity | 0.8606 | NPC24370 |
High Similarity | 0.8606 | NPC319232 |
High Similarity | 0.86 | NPC162860 |
High Similarity | 0.8529 | NPC36405 |
High Similarity | 0.852 | NPC293917 |
Intermediate Similarity | 0.8469 | NPC171317 |
Intermediate Similarity | 0.8447 | NPC281049 |
Intermediate Similarity | 0.8429 | NPC235684 |
Intermediate Similarity | 0.8429 | NPC94752 |
Intermediate Similarity | 0.8404 | NPC248041 |
Intermediate Similarity | 0.8404 | NPC283219 |
Intermediate Similarity | 0.8404 | NPC126709 |
Intermediate Similarity | 0.8396 | NPC267885 |
Intermediate Similarity | 0.8392 | NPC193761 |
Intermediate Similarity | 0.8392 | NPC476874 |
Intermediate Similarity | 0.8385 | NPC17059 |
Intermediate Similarity | 0.8376 | NPC473640 |
Intermediate Similarity | 0.8364 | NPC323752 |
Intermediate Similarity | 0.8351 | NPC14113 |
Intermediate Similarity | 0.8351 | NPC145885 |
Intermediate Similarity | 0.8351 | NPC84827 |
Intermediate Similarity | 0.8342 | NPC110500 |
Intermediate Similarity | 0.8342 | NPC203468 |
Intermediate Similarity | 0.8342 | NPC149155 |
Intermediate Similarity | 0.8342 | NPC475506 |
Intermediate Similarity | 0.8333 | NPC82370 |
Intermediate Similarity | 0.8333 | NPC100321 |
Intermediate Similarity | 0.83 | NPC155143 |
Intermediate Similarity | 0.8229 | NPC228835 |
Intermediate Similarity | 0.8224 | NPC326363 |
Intermediate Similarity | 0.8191 | NPC67288 |
Intermediate Similarity | 0.8152 | NPC473317 |
Intermediate Similarity | 0.8148 | NPC89987 |
Intermediate Similarity | 0.8146 | NPC107077 |
Intermediate Similarity | 0.8146 | NPC223791 |
Intermediate Similarity | 0.8128 | NPC78020 |
Intermediate Similarity | 0.8122 | NPC125597 |
Intermediate Similarity | 0.8115 | NPC213468 |
Intermediate Similarity | 0.8095 | NPC477714 |
Intermediate Similarity | 0.8088 | NPC277350 |
Intermediate Similarity | 0.8082 | NPC15801 |
Intermediate Similarity | 0.8077 | NPC229348 |
Intermediate Similarity | 0.8075 | NPC160105 |
Intermediate Similarity | 0.8073 | NPC325976 |
Intermediate Similarity | 0.8069 | NPC300183 |
Intermediate Similarity | 0.8068 | NPC320968 |
Intermediate Similarity | 0.8029 | NPC207020 |
Intermediate Similarity | 0.8029 | NPC31385 |
Intermediate Similarity | 0.8029 | NPC110602 |
Intermediate Similarity | 0.8029 | NPC118940 |
Intermediate Similarity | 0.8029 | NPC75726 |
Intermediate Similarity | 0.8028 | NPC220852 |
Intermediate Similarity | 0.8021 | NPC11126 |
Intermediate Similarity | 0.802 | NPC315491 |
Intermediate Similarity | 0.802 | NPC45459 |
Intermediate Similarity | 0.8018 | NPC314882 |
Intermediate Similarity | 0.8018 | NPC267853 |
Intermediate Similarity | 0.8018 | NPC315062 |
Intermediate Similarity | 0.801 | NPC131887 |
Intermediate Similarity | 0.8 | NPC280290 |
Intermediate Similarity | 0.8 | NPC28945 |
Intermediate Similarity | 0.7991 | NPC316411 |
Intermediate Similarity | 0.7982 | NPC244897 |
Intermediate Similarity | 0.798 | NPC473763 |
Intermediate Similarity | 0.798 | NPC117244 |
Intermediate Similarity | 0.7979 | NPC91179 |
Intermediate Similarity | 0.7969 | NPC111275 |
Intermediate Similarity | 0.7969 | NPC59269 |
Intermediate Similarity | 0.7963 | NPC192712 |
Intermediate Similarity | 0.7962 | NPC472285 |
Intermediate Similarity | 0.7962 | NPC477715 |
Intermediate Similarity | 0.796 | NPC262898 |
Intermediate Similarity | 0.796 | NPC227582 |
Intermediate Similarity | 0.7959 | NPC315555 |
Intermediate Similarity | 0.7958 | NPC469938 |
Intermediate Similarity | 0.7938 | NPC71037 |
Intermediate Similarity | 0.7926 | NPC33949 |
Intermediate Similarity | 0.7925 | NPC303658 |
Intermediate Similarity | 0.7919 | NPC285343 |
Intermediate Similarity | 0.791 | NPC179701 |
Intermediate Similarity | 0.7907 | NPC64216 |
Intermediate Similarity | 0.7906 | NPC314603 |
Intermediate Similarity | 0.7889 | NPC138370 |
Intermediate Similarity | 0.7884 | NPC474561 |
Intermediate Similarity | 0.7884 | NPC49954 |
Intermediate Similarity | 0.7882 | NPC74413 |
Intermediate Similarity | 0.788 | NPC261251 |
Intermediate Similarity | 0.788 | NPC118559 |
Intermediate Similarity | 0.788 | NPC304307 |
Intermediate Similarity | 0.788 | NPC34580 |
Intermediate Similarity | 0.788 | NPC124920 |
Intermediate Similarity | 0.7879 | NPC478006 |
Intermediate Similarity | 0.7867 | NPC313640 |
Intermediate Similarity | 0.7854 | NPC476073 |
Intermediate Similarity | 0.785 | NPC55493 |
Intermediate Similarity | 0.7847 | NPC123839 |
Intermediate Similarity | 0.7844 | NPC100547 |
Intermediate Similarity | 0.7844 | NPC191382 |
Intermediate Similarity | 0.7844 | NPC56109 |
Intermediate Similarity | 0.7843 | NPC252338 |
Intermediate Similarity | 0.7843 | NPC214428 |
Intermediate Similarity | 0.7842 | NPC63751 |
Intermediate Similarity | 0.7837 | NPC314957 |
Intermediate Similarity | 0.7837 | NPC266249 |
Intermediate Similarity | 0.7835 | NPC219336 |
Intermediate Similarity | 0.7835 | NPC55772 |
Intermediate Similarity | 0.7834 | NPC472762 |
Intermediate Similarity | 0.7834 | NPC214142 |
Intermediate Similarity | 0.7824 | NPC229893 |
Intermediate Similarity | 0.7817 | NPC15102 |
Intermediate Similarity | 0.7808 | NPC223409 |
Intermediate Similarity | 0.7808 | NPC95240 |
Intermediate Similarity | 0.7808 | NPC322135 |
Intermediate Similarity | 0.7803 | NPC478029 |
Intermediate Similarity | 0.7798 | NPC476491 |
Intermediate Similarity | 0.7795 | NPC469896 |
Intermediate Similarity | 0.7794 | NPC241024 |
Intermediate Similarity | 0.7793 | NPC478028 |
Intermediate Similarity | 0.7788 | NPC235885 |
Intermediate Similarity | 0.7788 | NPC323927 |
Intermediate Similarity | 0.7784 | NPC217372 |
Intermediate Similarity | 0.7784 | NPC15573 |
Intermediate Similarity | 0.7784 | NPC183662 |
Intermediate Similarity | 0.7783 | NPC477979 |
Intermediate Similarity | 0.7778 | NPC155444 |
Intermediate Similarity | 0.7778 | NPC311276 |
Intermediate Similarity | 0.7773 | NPC474877 |
Intermediate Similarity | 0.7773 | NPC475969 |
Intermediate Similarity | 0.7773 | NPC475859 |
Intermediate Similarity | 0.7773 | NPC14288 |
Intermediate Similarity | 0.7767 | NPC260900 |
Intermediate Similarity | 0.7766 | NPC165495 |
Intermediate Similarity | 0.7756 | NPC470497 |
Intermediate Similarity | 0.7755 | NPC233936 |
Intermediate Similarity | 0.7754 | NPC315467 |
Intermediate Similarity | 0.775 | NPC83111 |
Intermediate Similarity | 0.7745 | NPC470499 |
Intermediate Similarity | 0.7738 | NPC321592 |
Intermediate Similarity | 0.7738 | NPC54803 |
Intermediate Similarity | 0.7731 | NPC2395 |
Intermediate Similarity | 0.7727 | NPC470729 |
Intermediate Similarity | 0.7727 | NPC470730 |
Intermediate Similarity | 0.7727 | NPC477175 |
Intermediate Similarity | 0.7727 | NPC477176 |
Intermediate Similarity | 0.7725 | NPC282231 |
Intermediate Similarity | 0.7712 | NPC314056 |
Intermediate Similarity | 0.7703 | NPC284888 |
Intermediate Similarity | 0.7703 | NPC88008 |
Intermediate Similarity | 0.7703 | NPC323198 |
Intermediate Similarity | 0.7703 | NPC63279 |
Intermediate Similarity | 0.77 | NPC102338 |
Intermediate Similarity | 0.77 | NPC196251 |
Intermediate Similarity | 0.77 | NPC63199 |
Intermediate Similarity | 0.77 | NPC474412 |
Intermediate Similarity | 0.77 | NPC175474 |
Intermediate Similarity | 0.77 | NPC111602 |
Intermediate Similarity | 0.7696 | NPC54988 |
Intermediate Similarity | 0.7696 | NPC156704 |
Intermediate Similarity | 0.7692 | NPC477177 |
Intermediate Similarity | 0.7689 | NPC153980 |
Intermediate Similarity | 0.7689 | NPC6865 |
Intermediate Similarity | 0.7688 | NPC160381 |
Intermediate Similarity | 0.7688 | NPC62749 |
Intermediate Similarity | 0.7685 | NPC294693 |
Intermediate Similarity | 0.7682 | NPC194740 |
Intermediate Similarity | 0.7679 | NPC184225 |
Intermediate Similarity | 0.7679 | NPC104712 |
Intermediate Similarity | 0.7677 | NPC284678 |
Intermediate Similarity | 0.7672 | NPC279918 |
Intermediate Similarity | 0.767 | NPC213308 |
Intermediate Similarity | 0.7668 | NPC297642 |
Intermediate Similarity | 0.7668 | NPC245055 |
Intermediate Similarity | 0.7668 | NPC33064 |
Intermediate Similarity | 0.7667 | NPC258062 |
Intermediate Similarity | 0.7667 | NPC127677 |
Intermediate Similarity | 0.7664 | NPC74969 |
Intermediate Similarity | 0.7664 | NPC471192 |
Intermediate Similarity | 0.7662 | NPC153400 |
Intermediate Similarity | 0.7662 | NPC329858 |
Intermediate Similarity | 0.766 | NPC469762 |
Intermediate Similarity | 0.7658 | NPC63031 |
Intermediate Similarity | 0.7658 | NPC165743 |
Intermediate Similarity | 0.7656 | NPC201700 |
Intermediate Similarity | 0.765 | NPC60621 |
Intermediate Similarity | 0.765 | NPC278434 |
Intermediate Similarity | 0.7647 | NPC478010 |
Intermediate Similarity | 0.7647 | NPC478009 |
Intermediate Similarity | 0.7644 | NPC98715 |
Intermediate Similarity | 0.7642 | NPC72956 |
Intermediate Similarity | 0.7638 | NPC99939 |
Intermediate Similarity | 0.7638 | NPC308931 |
Intermediate Similarity | 0.7633 | NPC471944 |
TTD   | DIB013108 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 548.26 |
ALogP   | -1.0406 |
MLogP   | 3.66 |
XLogP   | 5.977 |
HDA   | 10 |
HBD   | 4 |
Rotatable Bonds   | 18 |
TPSA   | 147.81 |
RO5 Violation   | 2 |