Drug ID:   | NPD8013 |
Drug Name:   | |
Molecular Formula:   | C36H44N6O6 |
Canonical SMILES:   | O=Cn1cc(c2c1cccc2)C[C@H](C(=N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)O)N=C([C@@H](N=C(N1CCCCCC1)O)CC(C)C)O |
Standard InCHI:   | InChI=1S/C36H44N6O6/c1-23(2)17-29(40-36(48)41-15-9-3-4-10-16-41)33(44)38-30(19-25-21-42(22-43)32-14-8-6-12-27(25)32)34(45)39-31(35(46)47)18-24-20-37-28-13-7-5-11-26(24)28/h5-8,11-14,20-23,29-31,37H,3-4,9-10,15-19H2,1-2H3,(H,38,44)(H,39,45)(H,40,48)(H,46,47)/t29-,30+,31+/m0/s1 |
Standard InCHIKey:   | QHSRPPJQBFQWSC-OJDZSJEKSA-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 | 0.8969 | NPC473376 |
High Similarity | 0.893 | NPC321708 |
High Similarity | 0.8788 | NPC478158 |
High Similarity | 0.8706 | NPC54744 |
High Similarity | 0.8663 | NPC478157 |
High Similarity | 0.8657 | NPC75634 |
High Similarity | 0.8593 | NPC54420 |
High Similarity | 0.8534 | NPC213629 |
High Similarity | 0.8507 | NPC162860 |
Intermediate Similarity | 0.8469 | NPC171317 |
Intermediate Similarity | 0.8426 | NPC293917 |
Intermediate Similarity | 0.8396 | NPC267885 |
Intermediate Similarity | 0.8342 | NPC110500 |
Intermediate Similarity | 0.8342 | NPC203468 |
Intermediate Similarity | 0.8342 | NPC149155 |
Intermediate Similarity | 0.8333 | NPC320968 |
Intermediate Similarity | 0.8333 | NPC94752 |
Intermediate Similarity | 0.8333 | NPC235684 |
Intermediate Similarity | 0.8307 | NPC248041 |
Intermediate Similarity | 0.8307 | NPC283219 |
Intermediate Similarity | 0.8307 | NPC126709 |
Intermediate Similarity | 0.83 | NPC476874 |
Intermediate Similarity | 0.83 | NPC193761 |
Intermediate Similarity | 0.829 | NPC17059 |
Intermediate Similarity | 0.8283 | NPC473640 |
Intermediate Similarity | 0.8269 | NPC281049 |
Intermediate Similarity | 0.8254 | NPC145885 |
Intermediate Similarity | 0.8254 | NPC84827 |
Intermediate Similarity | 0.8254 | NPC14113 |
Intermediate Similarity | 0.825 | NPC475506 |
Intermediate Similarity | 0.8241 | NPC100321 |
Intermediate Similarity | 0.8209 | NPC155143 |
Intermediate Similarity | 0.8182 | NPC477714 |
Intermediate Similarity | 0.8158 | NPC59269 |
Intermediate Similarity | 0.8148 | NPC89987 |
Intermediate Similarity | 0.8135 | NPC228835 |
Intermediate Similarity | 0.8128 | NPC78020 |
Intermediate Similarity | 0.8116 | NPC31385 |
Intermediate Similarity | 0.8116 | NPC75726 |
Intermediate Similarity | 0.8116 | NPC110602 |
Intermediate Similarity | 0.8115 | NPC213468 |
Intermediate Similarity | 0.8075 | NPC64216 |
Intermediate Similarity | 0.8075 | NPC160105 |
Intermediate Similarity | 0.8058 | NPC223791 |
Intermediate Similarity | 0.8058 | NPC107077 |
Intermediate Similarity | 0.805 | NPC227582 |
Intermediate Similarity | 0.8048 | NPC477715 |
Intermediate Similarity | 0.8029 | NPC6865 |
Intermediate Similarity | 0.8029 | NPC153980 |
Intermediate Similarity | 0.802 | NPC252338 |
Intermediate Similarity | 0.8 | NPC314603 |
Intermediate Similarity | 0.7981 | NPC473317 |
Intermediate Similarity | 0.7981 | NPC72956 |
Intermediate Similarity | 0.798 | NPC473763 |
Intermediate Similarity | 0.798 | NPC117244 |
Intermediate Similarity | 0.7972 | NPC69843 |
Intermediate Similarity | 0.7958 | NPC469938 |
Intermediate Similarity | 0.7943 | NPC471194 |
Intermediate Similarity | 0.7943 | NPC471193 |
Intermediate Similarity | 0.7941 | NPC476073 |
Intermediate Similarity | 0.7927 | NPC11126 |
Intermediate Similarity | 0.7917 | NPC319232 |
Intermediate Similarity | 0.7917 | NPC24370 |
Intermediate Similarity | 0.7915 | NPC471192 |
Intermediate Similarity | 0.7895 | NPC82370 |
Intermediate Similarity | 0.7887 | NPC91179 |
Intermediate Similarity | 0.7884 | NPC474561 |
Intermediate Similarity | 0.7884 | NPC49954 |
Intermediate Similarity | 0.7882 | NPC74413 |
Intermediate Similarity | 0.7874 | NPC323927 |
Intermediate Similarity | 0.7874 | NPC477065 |
Intermediate Similarity | 0.7873 | NPC478028 |
Intermediate Similarity | 0.7871 | NPC262898 |
Intermediate Similarity | 0.787 | NPC125597 |
Intermediate Similarity | 0.7842 | NPC63751 |
Intermediate Similarity | 0.7835 | NPC55772 |
Intermediate Similarity | 0.7833 | NPC131887 |
Intermediate Similarity | 0.7822 | NPC179701 |
Intermediate Similarity | 0.7817 | NPC99939 |
Intermediate Similarity | 0.7817 | NPC308931 |
Intermediate Similarity | 0.7808 | NPC326363 |
Intermediate Similarity | 0.7803 | NPC478029 |
Intermediate Similarity | 0.7784 | NPC111275 |
Intermediate Similarity | 0.7778 | NPC62749 |
Intermediate Similarity | 0.7773 | NPC474877 |
Intermediate Similarity | 0.7773 | NPC207020 |
Intermediate Similarity | 0.7767 | NPC260900 |
Intermediate Similarity | 0.7748 | NPC325976 |
Intermediate Similarity | 0.7746 | NPC36405 |
Intermediate Similarity | 0.7745 | NPC67288 |
Intermediate Similarity | 0.7744 | NPC219336 |
Intermediate Similarity | 0.7736 | NPC229348 |
Intermediate Similarity | 0.7727 | NPC477176 |
Intermediate Similarity | 0.7727 | NPC470729 |
Intermediate Similarity | 0.7727 | NPC15102 |
Intermediate Similarity | 0.7725 | NPC282231 |
Intermediate Similarity | 0.7718 | NPC300183 |
Intermediate Similarity | 0.7717 | NPC476491 |
Intermediate Similarity | 0.7706 | NPC314882 |
Intermediate Similarity | 0.7703 | NPC323752 |
Intermediate Similarity | 0.77 | NPC313640 |
Intermediate Similarity | 0.7692 | NPC217372 |
Intermediate Similarity | 0.7692 | NPC15573 |
Intermediate Similarity | 0.7692 | NPC64436 |
Intermediate Similarity | 0.7692 | NPC183662 |
Intermediate Similarity | 0.7688 | NPC315555 |
Intermediate Similarity | 0.7679 | NPC28945 |
Intermediate Similarity | 0.7677 | NPC165495 |
Intermediate Similarity | 0.7672 | NPC279918 |
Intermediate Similarity | 0.7667 | NPC314957 |
Intermediate Similarity | 0.7665 | NPC477109 |
Intermediate Similarity | 0.7665 | NPC477108 |
Intermediate Similarity | 0.7665 | NPC477107 |
Intermediate Similarity | 0.7664 | NPC470732 |
Intermediate Similarity | 0.7662 | NPC329858 |
Intermediate Similarity | 0.7656 | NPC471191 |
Intermediate Similarity | 0.765 | NPC478006 |
Intermediate Similarity | 0.7647 | NPC80597 |
Intermediate Similarity | 0.7647 | NPC211572 |
Intermediate Similarity | 0.7647 | NPC70922 |
Intermediate Similarity | 0.7647 | NPC212376 |
Intermediate Similarity | 0.7647 | NPC75540 |
Intermediate Similarity | 0.7647 | NPC11445 |
Intermediate Similarity | 0.7638 | NPC280290 |
Intermediate Similarity | 0.7624 | NPC476460 |
Intermediate Similarity | 0.7621 | NPC17487 |
Intermediate Similarity | 0.7621 | NPC201831 |
Intermediate Similarity | 0.7617 | NPC474412 |
Intermediate Similarity | 0.7614 | NPC469896 |
Intermediate Similarity | 0.7604 | NPC54988 |
Intermediate Similarity | 0.7602 | NPC56109 |
Intermediate Similarity | 0.7602 | NPC191382 |
Intermediate Similarity | 0.7598 | NPC157828 |
Intermediate Similarity | 0.7598 | NPC195239 |
Intermediate Similarity | 0.7594 | NPC469760 |
Intermediate Similarity | 0.7594 | NPC469763 |
Intermediate Similarity | 0.7594 | NPC469786 |
Intermediate Similarity | 0.7594 | NPC259644 |
Intermediate Similarity | 0.7594 | NPC73952 |
Intermediate Similarity | 0.7594 | NPC469765 |
Intermediate Similarity | 0.7594 | NPC25008 |
Intermediate Similarity | 0.7592 | NPC194640 |
Intermediate Similarity | 0.7578 | NPC63031 |
Intermediate Similarity | 0.7576 | NPC233936 |
Intermediate Similarity | 0.7576 | NPC71037 |
Intermediate Similarity | 0.7574 | NPC314333 |
Intermediate Similarity | 0.7566 | NPC469762 |
Intermediate Similarity | 0.7565 | NPC201700 |
Intermediate Similarity | 0.7563 | NPC248462 |
Intermediate Similarity | 0.7546 | NPC472285 |
Intermediate Similarity | 0.7545 | NPC220852 |
Intermediate Similarity | 0.7534 | NPC155444 |
Intermediate Similarity | 0.7534 | NPC475969 |
Intermediate Similarity | 0.7534 | NPC475859 |
Intermediate Similarity | 0.7526 | NPC135141 |
Intermediate Similarity | 0.7526 | NPC92796 |
Intermediate Similarity | 0.7525 | NPC16659 |
Intermediate Similarity | 0.7525 | NPC175474 |
Intermediate Similarity | 0.7524 | NPC272483 |
Intermediate Similarity | 0.7523 | NPC33949 |
Intermediate Similarity | 0.7522 | NPC285343 |
Intermediate Similarity | 0.7513 | NPC469785 |
Intermediate Similarity | 0.7512 | NPC294693 |
Intermediate Similarity | 0.7512 | NPC475736 |
Intermediate Similarity | 0.7511 | NPC297642 |
Intermediate Similarity | 0.75 | NPC315491 |
Intermediate Similarity | 0.75 | NPC45459 |
Intermediate Similarity | 0.75 | NPC311276 |
Intermediate Similarity | 0.7489 | NPC470730 |
Intermediate Similarity | 0.7489 | NPC477175 |
Intermediate Similarity | 0.7487 | NPC53947 |
Intermediate Similarity | 0.7475 | NPC265710 |
Intermediate Similarity | 0.7467 | NPC63279 |
Intermediate Similarity | 0.7465 | NPC477114 |
Intermediate Similarity | 0.7465 | NPC469743 |
Intermediate Similarity | 0.7465 | NPC271862 |
Intermediate Similarity | 0.7458 | NPC315467 |
Intermediate Similarity | 0.7455 | NPC477177 |
Intermediate Similarity | 0.7451 | NPC243716 |
Intermediate Similarity | 0.7431 | NPC473310 |
Intermediate Similarity | 0.7427 | NPC478009 |
Intermediate Similarity | 0.7427 | NPC478010 |
Intermediate Similarity | 0.7426 | NPC474707 |
Intermediate Similarity | 0.7424 | NPC248454 |
Intermediate Similarity | 0.7422 | NPC165743 |
Intermediate Similarity | 0.7421 | NPC229893 |
Intermediate Similarity | 0.7419 | NPC470731 |
Intermediate Similarity | 0.7418 | NPC258062 |
Intermediate Similarity | 0.7418 | NPC127677 |
Intermediate Similarity | 0.7417 | NPC125181 |
Intermediate Similarity | 0.7417 | NPC242872 |
Intermediate Similarity | 0.7417 | NPC263117 |
Intermediate Similarity | 0.7417 | NPC314056 |
Intermediate Similarity | 0.7416 | NPC470497 |
Intermediate Similarity | 0.7415 | NPC477167 |
Intermediate Similarity | 0.7415 | NPC473342 |
Intermediate Similarity | 0.7404 | NPC470499 |
Intermediate Similarity | 0.74 | NPC113626 |
Intermediate Similarity | 0.7395 | NPC54981 |
Intermediate Similarity | 0.7393 | NPC317701 |
Molecular Weight   | 656.33 |
ALogP   | -2.2484 |
MLogP   | 4.1 |
XLogP   | 6.316 |
HDA   | 12 |
HBD   | 5 |
Rotatable Bonds   | 20 |
TPSA   | 176.1 |
RO5 Violation   | 3 |