Drug ID:   | NPD7947 |
Drug Name:   | |
Molecular Formula:   | C35H40N4O6 |
Canonical SMILES:   | OC(=N[C@H](c1ccccc1)CN=C([C@@](Cc1c[nH]c2c1cccc2)(N=C(OC1C2CC3CC1CC(C2)C3)O)C)O)/C=C/C(=O)O |
Standard InCHI:   | InChI=1S/C35H40N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/b12-11+/t21?,22?,24?,25?,29-,32?,35+/m0/s1 |
Standard InCHIKey:   | REMAMJQTIPBFTH-MYJPUEAFSA-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 |
---|---|---|
Intermediate Similarity | 0.8426 | NPC193761 |
Intermediate Similarity | 0.835 | NPC323927 |
Intermediate Similarity | 0.8241 | NPC476874 |
Intermediate Similarity | 0.822 | NPC280290 |
Intermediate Similarity | 0.8207 | NPC160105 |
Intermediate Similarity | 0.8177 | NPC235684 |
Intermediate Similarity | 0.8128 | NPC314603 |
Intermediate Similarity | 0.8105 | NPC300688 |
Intermediate Similarity | 0.8088 | NPC478158 |
Intermediate Similarity | 0.8068 | NPC478157 |
Intermediate Similarity | 0.8065 | NPC63751 |
Intermediate Similarity | 0.8011 | NPC474561 |
Intermediate Similarity | 0.8011 | NPC49954 |
Intermediate Similarity | 0.8 | NPC311276 |
Intermediate Similarity | 0.7981 | NPC235885 |
Intermediate Similarity | 0.7971 | NPC75634 |
Intermediate Similarity | 0.7952 | NPC281049 |
Intermediate Similarity | 0.7944 | NPC319232 |
Intermediate Similarity | 0.7944 | NPC24370 |
Intermediate Similarity | 0.7943 | NPC204491 |
Intermediate Similarity | 0.7943 | NPC203614 |
Intermediate Similarity | 0.7908 | NPC321708 |
Intermediate Similarity | 0.7906 | NPC59269 |
Intermediate Similarity | 0.7906 | NPC151939 |
Intermediate Similarity | 0.7872 | NPC201700 |
Intermediate Similarity | 0.7868 | NPC206967 |
Intermediate Similarity | 0.7865 | NPC213468 |
Intermediate Similarity | 0.7864 | NPC127677 |
Intermediate Similarity | 0.7864 | NPC258062 |
Intermediate Similarity | 0.7853 | NPC267885 |
Intermediate Similarity | 0.7849 | NPC282231 |
Intermediate Similarity | 0.7843 | NPC98715 |
Intermediate Similarity | 0.784 | NPC2395 |
Intermediate Similarity | 0.784 | NPC473317 |
Intermediate Similarity | 0.7833 | NPC475506 |
Intermediate Similarity | 0.7826 | NPC271862 |
Intermediate Similarity | 0.7822 | NPC100321 |
Intermediate Similarity | 0.7819 | NPC54988 |
Intermediate Similarity | 0.7817 | NPC213629 |
Intermediate Similarity | 0.7816 | NPC46225 |
Intermediate Similarity | 0.7816 | NPC225821 |
Intermediate Similarity | 0.7814 | NPC125597 |
Intermediate Similarity | 0.7807 | NPC194640 |
Intermediate Similarity | 0.7806 | NPC94752 |
Intermediate Similarity | 0.7801 | NPC110500 |
Intermediate Similarity | 0.7801 | NPC149155 |
Intermediate Similarity | 0.7801 | NPC203468 |
Intermediate Similarity | 0.7799 | NPC151976 |
Intermediate Similarity | 0.7799 | NPC87856 |
Intermediate Similarity | 0.7796 | NPC279918 |
Intermediate Similarity | 0.7794 | NPC155143 |
Intermediate Similarity | 0.7784 | NPC469762 |
Intermediate Similarity | 0.7778 | NPC95783 |
Intermediate Similarity | 0.7773 | NPC132211 |
Intermediate Similarity | 0.7772 | NPC80597 |
Intermediate Similarity | 0.7772 | NPC211572 |
Intermediate Similarity | 0.7772 | NPC248041 |
Intermediate Similarity | 0.7772 | NPC283219 |
Intermediate Similarity | 0.7772 | NPC126709 |
Intermediate Similarity | 0.7772 | NPC473640 |
Intermediate Similarity | 0.7772 | NPC70922 |
Intermediate Similarity | 0.7772 | NPC212376 |
Intermediate Similarity | 0.7772 | NPC75540 |
Intermediate Similarity | 0.7762 | NPC267965 |
Intermediate Similarity | 0.775 | NPC474177 |
Intermediate Similarity | 0.7745 | NPC300183 |
Intermediate Similarity | 0.774 | NPC162860 |
Intermediate Similarity | 0.7734 | NPC293917 |
Intermediate Similarity | 0.773 | NPC469785 |
Intermediate Similarity | 0.7727 | NPC323752 |
Intermediate Similarity | 0.7725 | NPC313640 |
Intermediate Similarity | 0.7717 | NPC73952 |
Intermediate Similarity | 0.7717 | NPC469765 |
Intermediate Similarity | 0.7717 | NPC259644 |
Intermediate Similarity | 0.7717 | NPC469760 |
Intermediate Similarity | 0.7717 | NPC469786 |
Intermediate Similarity | 0.7717 | NPC25008 |
Intermediate Similarity | 0.7717 | NPC469763 |
Intermediate Similarity | 0.7714 | NPC207020 |
Intermediate Similarity | 0.7713 | NPC40779 |
Intermediate Similarity | 0.7711 | NPC133366 |
Intermediate Similarity | 0.7696 | NPC313985 |
Intermediate Similarity | 0.7696 | NPC195461 |
Intermediate Similarity | 0.7696 | NPC249150 |
Intermediate Similarity | 0.7696 | NPC81654 |
Intermediate Similarity | 0.7696 | NPC49196 |
Intermediate Similarity | 0.7696 | NPC79129 |
Intermediate Similarity | 0.7692 | NPC233936 |
Intermediate Similarity | 0.7685 | NPC470499 |
Intermediate Similarity | 0.7685 | NPC265576 |
Intermediate Similarity | 0.7684 | NPC78020 |
Intermediate Similarity | 0.7678 | NPC54744 |
Intermediate Similarity | 0.7673 | NPC11445 |
Intermediate Similarity | 0.7661 | NPC476491 |
Intermediate Similarity | 0.7661 | NPC57690 |
Intermediate Similarity | 0.7653 | NPC469358 |
Intermediate Similarity | 0.765 | NPC141428 |
Intermediate Similarity | 0.7644 | NPC54420 |
Intermediate Similarity | 0.7629 | NPC145885 |
Intermediate Similarity | 0.7629 | NPC84827 |
Intermediate Similarity | 0.7629 | NPC14113 |
Intermediate Similarity | 0.7626 | NPC474707 |
Intermediate Similarity | 0.7624 | NPC195239 |
Intermediate Similarity | 0.7624 | NPC157828 |
Intermediate Similarity | 0.7617 | NPC469938 |
Intermediate Similarity | 0.7617 | NPC477714 |
Intermediate Similarity | 0.7615 | NPC472762 |
Intermediate Similarity | 0.7609 | NPC24678 |
Intermediate Similarity | 0.7609 | NPC105818 |
Intermediate Similarity | 0.7608 | NPC314957 |
Intermediate Similarity | 0.7604 | NPC470498 |
Intermediate Similarity | 0.7602 | NPC71037 |
Intermediate Similarity | 0.7598 | NPC50503 |
Intermediate Similarity | 0.7598 | NPC473747 |
Intermediate Similarity | 0.7598 | NPC171317 |
Intermediate Similarity | 0.7591 | NPC326363 |
Intermediate Similarity | 0.759 | NPC176199 |
Intermediate Similarity | 0.759 | NPC215795 |
Intermediate Similarity | 0.7588 | NPC317030 |
Intermediate Similarity | 0.7576 | NPC15102 |
Intermediate Similarity | 0.7571 | NPC107077 |
Intermediate Similarity | 0.7571 | NPC223791 |
Intermediate Similarity | 0.757 | NPC477715 |
Intermediate Similarity | 0.7563 | NPC163055 |
Intermediate Similarity | 0.755 | NPC65215 |
Intermediate Similarity | 0.755 | NPC173028 |
Intermediate Similarity | 0.755 | NPC46413 |
Intermediate Similarity | 0.7549 | NPC227582 |
Intermediate Similarity | 0.7548 | NPC473376 |
Intermediate Similarity | 0.7547 | NPC75726 |
Intermediate Similarity | 0.7547 | NPC31385 |
Intermediate Similarity | 0.7547 | NPC110602 |
Intermediate Similarity | 0.7538 | NPC68354 |
Intermediate Similarity | 0.7538 | NPC315555 |
Intermediate Similarity | 0.7538 | NPC248454 |
Intermediate Similarity | 0.7536 | NPC475422 |
Intermediate Similarity | 0.7525 | NPC165495 |
Intermediate Similarity | 0.7525 | NPC99666 |
Intermediate Similarity | 0.7524 | NPC475151 |
Intermediate Similarity | 0.7524 | NPC252338 |
Intermediate Similarity | 0.7523 | NPC64216 |
Intermediate Similarity | 0.7523 | NPC266192 |
Intermediate Similarity | 0.7523 | NPC147446 |
Intermediate Similarity | 0.7512 | NPC229348 |
Intermediate Similarity | 0.7512 | NPC471506 |
Intermediate Similarity | 0.7512 | NPC475288 |
Intermediate Similarity | 0.75 | NPC55772 |
Intermediate Similarity | 0.75 | NPC204565 |
Intermediate Similarity | 0.75 | NPC250129 |
Intermediate Similarity | 0.75 | NPC320968 |
Intermediate Similarity | 0.7487 | NPC188387 |
Intermediate Similarity | 0.7487 | NPC163421 |
Intermediate Similarity | 0.7477 | NPC97388 |
Intermediate Similarity | 0.7476 | NPC74413 |
Intermediate Similarity | 0.7476 | NPC473362 |
Intermediate Similarity | 0.7476 | NPC166492 |
Intermediate Similarity | 0.7475 | NPC472444 |
Intermediate Similarity | 0.7475 | NPC139291 |
Intermediate Similarity | 0.7475 | NPC472108 |
Intermediate Similarity | 0.7474 | NPC34508 |
Intermediate Similarity | 0.7466 | NPC191382 |
Intermediate Similarity | 0.7466 | NPC56109 |
Intermediate Similarity | 0.7465 | NPC153980 |
Intermediate Similarity | 0.7465 | NPC6865 |
Intermediate Similarity | 0.7463 | NPC156704 |
Intermediate Similarity | 0.7462 | NPC198339 |
Intermediate Similarity | 0.746 | NPC135141 |
Intermediate Similarity | 0.746 | NPC230869 |
Intermediate Similarity | 0.746 | NPC92796 |
Intermediate Similarity | 0.7455 | NPC325976 |
Intermediate Similarity | 0.7455 | NPC267926 |
Intermediate Similarity | 0.7453 | NPC475165 |
Intermediate Similarity | 0.7442 | NPC251936 |
Intermediate Similarity | 0.7442 | NPC471192 |
Intermediate Similarity | 0.7442 | NPC476114 |
Intermediate Similarity | 0.7442 | NPC74969 |
Intermediate Similarity | 0.7441 | NPC87755 |
Intermediate Similarity | 0.744 | NPC470497 |
Intermediate Similarity | 0.7438 | NPC47190 |
Intermediate Similarity | 0.7436 | NPC329688 |
Intermediate Similarity | 0.7436 | NPC189812 |
Intermediate Similarity | 0.7436 | NPC275305 |
Intermediate Similarity | 0.7436 | NPC37423 |
Intermediate Similarity | 0.7435 | NPC102423 |
Intermediate Similarity | 0.7434 | NPC478029 |
Intermediate Similarity | 0.743 | NPC234078 |
Intermediate Similarity | 0.743 | NPC221100 |
Intermediate Similarity | 0.743 | NPC473547 |
Intermediate Similarity | 0.7426 | NPC83111 |
Intermediate Similarity | 0.7426 | NPC469501 |
Intermediate Similarity | 0.7426 | NPC469470 |
Intermediate Similarity | 0.7422 | NPC478028 |
Intermediate Similarity | 0.7421 | NPC476492 |
Intermediate Similarity | 0.7421 | NPC131718 |
Intermediate Similarity | 0.7418 | NPC72956 |
Intermediate Similarity | 0.7418 | NPC82370 |
Intermediate Similarity | 0.7415 | NPC245916 |
Intermediate Similarity | 0.7411 | NPC472443 |
Intermediate Similarity | 0.7411 | NPC270009 |
Intermediate Similarity | 0.7411 | NPC70155 |
Molecular Weight   | 612.29 |
ALogP   | -0.9619 |
MLogP   | 4.21 |
XLogP   | 7.906 |
HDA   | 10 |
HBD   | 5 |
Rotatable Bonds   | 17 |
TPSA   | 160.09 |
RO5 Violation   | 2 |