Drug ID:   | NPD5728 |
Drug Name:   | |
Molecular Formula:   | C23H32N4O4 |
Canonical SMILES:   | OC(=O)[C@H](N=C(CN=C(CCCC1CCNCC1)O)O)CCc1c[nH]c2c1cccc2 |
Standard InCHI:   | InChI=1S/C23H32N4O4/c28-21(7-3-4-16-10-12-24-13-11-16)26-15-22(29)27-20(23(30)31)9-8-17-14-25-19-6-2-1-5-18(17)19/h1-2,5-6,14,16,20,24-25H,3-4,7-13,15H2,(H,26,28)(H,27,29)(H,30,31)/t20-/m1/s1 |
Standard InCHIKey:   | WDRKDCBKBCRZSK-HXUWFJFHSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.9273 | NPC110500 |
High Similarity | 0.9273 | NPC203468 |
High Similarity | 0.9273 | NPC149155 |
High Similarity | 0.9222 | NPC283219 |
High Similarity | 0.9217 | NPC267885 |
High Similarity | 0.9128 | NPC321708 |
High Similarity | 0.9123 | NPC235684 |
High Similarity | 0.9107 | NPC126709 |
High Similarity | 0.9107 | NPC248041 |
High Similarity | 0.9107 | NPC213468 |
High Similarity | 0.903 | NPC78020 |
High Similarity | 0.897 | NPC160105 |
High Similarity | 0.8935 | NPC145885 |
High Similarity | 0.8935 | NPC14113 |
High Similarity | 0.8935 | NPC84827 |
High Similarity | 0.8793 | NPC94752 |
High Similarity | 0.8757 | NPC314603 |
High Similarity | 0.8743 | NPC49954 |
High Similarity | 0.8743 | NPC474561 |
High Similarity | 0.8736 | NPC476874 |
High Similarity | 0.8713 | NPC217372 |
High Similarity | 0.8713 | NPC183662 |
High Similarity | 0.8713 | NPC15573 |
High Similarity | 0.8693 | NPC213629 |
High Similarity | 0.8678 | NPC228835 |
High Similarity | 0.8663 | NPC219336 |
High Similarity | 0.8663 | NPC55772 |
High Similarity | 0.865 | NPC73952 |
High Similarity | 0.865 | NPC469763 |
High Similarity | 0.865 | NPC25008 |
High Similarity | 0.865 | NPC469786 |
High Similarity | 0.865 | NPC259644 |
High Similarity | 0.865 | NPC469765 |
High Similarity | 0.865 | NPC469760 |
High Similarity | 0.8641 | NPC473376 |
High Similarity | 0.8614 | NPC279918 |
High Similarity | 0.8606 | NPC469762 |
High Similarity | 0.8605 | NPC111275 |
High Similarity | 0.8598 | NPC80597 |
High Similarity | 0.8598 | NPC212376 |
High Similarity | 0.8598 | NPC75540 |
High Similarity | 0.8598 | NPC70922 |
High Similarity | 0.8598 | NPC211572 |
High Similarity | 0.8596 | NPC469938 |
High Similarity | 0.858 | NPC63751 |
High Similarity | 0.858 | NPC62749 |
High Similarity | 0.8571 | NPC293917 |
High Similarity | 0.8563 | NPC282231 |
High Similarity | 0.8545 | NPC469785 |
Intermediate Similarity | 0.8462 | NPC262898 |
Intermediate Similarity | 0.8457 | NPC478158 |
Intermediate Similarity | 0.8448 | NPC11126 |
Intermediate Similarity | 0.8427 | NPC17059 |
Intermediate Similarity | 0.8415 | NPC171317 |
Intermediate Similarity | 0.8412 | NPC54988 |
Intermediate Similarity | 0.8407 | NPC179701 |
Intermediate Similarity | 0.8407 | NPC11445 |
Intermediate Similarity | 0.8402 | NPC311276 |
Intermediate Similarity | 0.8402 | NPC194640 |
Intermediate Similarity | 0.84 | NPC469896 |
Intermediate Similarity | 0.8394 | NPC281049 |
Intermediate Similarity | 0.8391 | NPC59269 |
Intermediate Similarity | 0.8389 | NPC117244 |
Intermediate Similarity | 0.8389 | NPC473763 |
Intermediate Similarity | 0.8371 | NPC315555 |
Intermediate Similarity | 0.8363 | NPC201700 |
Intermediate Similarity | 0.8352 | NPC195239 |
Intermediate Similarity | 0.8352 | NPC157828 |
Intermediate Similarity | 0.8352 | NPC71037 |
Intermediate Similarity | 0.8333 | NPC313640 |
Intermediate Similarity | 0.8325 | NPC75634 |
Intermediate Similarity | 0.8315 | NPC280290 |
Intermediate Similarity | 0.8282 | NPC314372 |
Intermediate Similarity | 0.8281 | NPC54744 |
Intermediate Similarity | 0.8261 | NPC272483 |
Intermediate Similarity | 0.8254 | NPC54420 |
Intermediate Similarity | 0.8238 | NPC478157 |
Intermediate Similarity | 0.8235 | NPC193761 |
Intermediate Similarity | 0.8226 | NPC315491 |
Intermediate Similarity | 0.8226 | NPC45459 |
Intermediate Similarity | 0.8216 | NPC473640 |
Intermediate Similarity | 0.8193 | NPC24678 |
Intermediate Similarity | 0.8193 | NPC105818 |
Intermediate Similarity | 0.8187 | NPC40779 |
Intermediate Similarity | 0.8182 | NPC248454 |
Intermediate Similarity | 0.8182 | NPC475506 |
Intermediate Similarity | 0.8177 | NPC175474 |
Intermediate Similarity | 0.8172 | NPC100321 |
Intermediate Similarity | 0.8168 | NPC162860 |
Intermediate Similarity | 0.816 | NPC190296 |
Intermediate Similarity | 0.8158 | NPC323927 |
Intermediate Similarity | 0.8156 | NPC165495 |
Intermediate Similarity | 0.8146 | NPC233936 |
Intermediate Similarity | 0.8138 | NPC155143 |
Intermediate Similarity | 0.8135 | NPC207020 |
Intermediate Similarity | 0.8122 | NPC278434 |
Intermediate Similarity | 0.8093 | NPC229348 |
Intermediate Similarity | 0.8085 | NPC300183 |
Intermediate Similarity | 0.807 | NPC131718 |
Intermediate Similarity | 0.8065 | NPC227582 |
Intermediate Similarity | 0.8061 | NPC159856 |
Intermediate Similarity | 0.8043 | NPC47190 |
Intermediate Similarity | 0.8037 | NPC469768 |
Intermediate Similarity | 0.8037 | NPC469779 |
Intermediate Similarity | 0.8037 | NPC469784 |
Intermediate Similarity | 0.8037 | NPC469780 |
Intermediate Similarity | 0.8037 | NPC469761 |
Intermediate Similarity | 0.8037 | NPC469767 |
Intermediate Similarity | 0.8037 | NPC469783 |
Intermediate Similarity | 0.8021 | NPC258062 |
Intermediate Similarity | 0.8021 | NPC127677 |
Intermediate Similarity | 0.8012 | NPC230869 |
Intermediate Similarity | 0.8 | NPC64216 |
Intermediate Similarity | 0.8 | NPC98715 |
Intermediate Similarity | 0.8 | NPC163055 |
Intermediate Similarity | 0.8 | NPC285469 |
Intermediate Similarity | 0.799 | NPC82370 |
Intermediate Similarity | 0.7989 | NPC300688 |
Intermediate Similarity | 0.7988 | NPC469766 |
Intermediate Similarity | 0.7979 | NPC107077 |
Intermediate Similarity | 0.7979 | NPC271862 |
Intermediate Similarity | 0.7979 | NPC223791 |
Intermediate Similarity | 0.7978 | NPC151939 |
Intermediate Similarity | 0.7969 | NPC46225 |
Intermediate Similarity | 0.7969 | NPC225821 |
Intermediate Similarity | 0.7968 | NPC156704 |
Intermediate Similarity | 0.7967 | NPC474707 |
Intermediate Similarity | 0.7937 | NPC252338 |
Intermediate Similarity | 0.7935 | NPC95783 |
Intermediate Similarity | 0.7935 | NPC329858 |
Intermediate Similarity | 0.7935 | NPC83111 |
Intermediate Similarity | 0.7935 | NPC314333 |
Intermediate Similarity | 0.7933 | NPC248462 |
Intermediate Similarity | 0.7929 | NPC477714 |
Intermediate Similarity | 0.7926 | NPC50503 |
Intermediate Similarity | 0.7926 | NPC52557 |
Intermediate Similarity | 0.7923 | NPC317030 |
Intermediate Similarity | 0.7921 | NPC24370 |
Intermediate Similarity | 0.7921 | NPC319232 |
Intermediate Similarity | 0.7912 | NPC15102 |
Intermediate Similarity | 0.7907 | NPC92796 |
Intermediate Similarity | 0.7907 | NPC135141 |
Intermediate Similarity | 0.7903 | NPC269886 |
Intermediate Similarity | 0.7903 | NPC472210 |
Intermediate Similarity | 0.7903 | NPC81802 |
Intermediate Similarity | 0.7903 | NPC247735 |
Intermediate Similarity | 0.7903 | NPC472295 |
Intermediate Similarity | 0.7901 | NPC96102 |
Intermediate Similarity | 0.7901 | NPC469358 |
Intermediate Similarity | 0.79 | NPC473317 |
Intermediate Similarity | 0.7898 | NPC194411 |
Intermediate Similarity | 0.7897 | NPC320968 |
Intermediate Similarity | 0.7889 | NPC91179 |
Intermediate Similarity | 0.788 | NPC63199 |
Intermediate Similarity | 0.788 | NPC173028 |
Intermediate Similarity | 0.788 | NPC196251 |
Intermediate Similarity | 0.788 | NPC65215 |
Intermediate Similarity | 0.788 | NPC111602 |
Intermediate Similarity | 0.788 | NPC102338 |
Intermediate Similarity | 0.7879 | NPC477715 |
Intermediate Similarity | 0.7877 | NPC284775 |
Intermediate Similarity | 0.7877 | NPC68354 |
Intermediate Similarity | 0.7874 | NPC21174 |
Intermediate Similarity | 0.7874 | NPC271797 |
Intermediate Similarity | 0.7874 | NPC102423 |
Intermediate Similarity | 0.7866 | NPC73767 |
Intermediate Similarity | 0.7861 | NPC294693 |
Intermediate Similarity | 0.7857 | NPC477003 |
Intermediate Similarity | 0.7857 | NPC31385 |
Intermediate Similarity | 0.7857 | NPC471957 |
Intermediate Similarity | 0.7857 | NPC110602 |
Intermediate Similarity | 0.7857 | NPC75726 |
Intermediate Similarity | 0.7853 | NPC84911 |
Intermediate Similarity | 0.7853 | NPC6982 |
Intermediate Similarity | 0.7853 | NPC105127 |
Intermediate Similarity | 0.7853 | NPC476073 |
Intermediate Similarity | 0.7849 | NPC477167 |
Intermediate Similarity | 0.7849 | NPC472292 |
Intermediate Similarity | 0.7849 | NPC473342 |
Intermediate Similarity | 0.7842 | NPC49196 |
Intermediate Similarity | 0.7842 | NPC79129 |
Intermediate Similarity | 0.7842 | NPC195461 |
Intermediate Similarity | 0.7842 | NPC81654 |
Intermediate Similarity | 0.7842 | NPC213308 |
Intermediate Similarity | 0.7842 | NPC249150 |
Intermediate Similarity | 0.7842 | NPC313985 |
Intermediate Similarity | 0.7842 | NPC470497 |
Intermediate Similarity | 0.7838 | NPC154339 |
Intermediate Similarity | 0.7831 | NPC470499 |
Intermediate Similarity | 0.7831 | NPC67288 |
Intermediate Similarity | 0.7831 | NPC131887 |
Intermediate Similarity | 0.7831 | NPC265576 |
Intermediate Similarity | 0.7826 | NPC204565 |
Intermediate Similarity | 0.7826 | NPC472323 |
Intermediate Similarity | 0.7819 | NPC472293 |
Intermediate Similarity | 0.7816 | NPC16667 |
Intermediate Similarity | 0.7814 | NPC99939 |
Intermediate Similarity | 0.7814 | NPC308931 |
Intermediate Similarity | 0.7809 | NPC477976 |
Intermediate Similarity | 0.7807 | NPC267343 |
Molecular Weight   | 428.24 |
ALogP   | -2.6848 |
MLogP   | 3.11 |
XLogP   | 2.373 |
HDA   | 8 |
HBD   | 5 |
Rotatable Bonds   | 14 |
TPSA   | 130.3 |
RO5 Violation   | 1 |