Drug ID:   | NPD4862 |
Drug Name:   | |
Molecular Formula:   | C22H18F6N2O3 |
Canonical SMILES:   | O=C([C@H](Cc1c[nH]c2c1cccc2)N=C(O)C)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |
Standard InCHI:   | InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1 |
Standard InCHIKey:   | BYYQYXVAWXAYQC-IBGZPJMESA-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 | 0.8525 | NPC267885 |
Intermediate Similarity | 0.847 | NPC203468 |
Intermediate Similarity | 0.847 | NPC149155 |
Intermediate Similarity | 0.847 | NPC110500 |
Intermediate Similarity | 0.8466 | NPC321708 |
Intermediate Similarity | 0.8457 | NPC235684 |
Intermediate Similarity | 0.8432 | NPC126709 |
Intermediate Similarity | 0.8432 | NPC248041 |
Intermediate Similarity | 0.8418 | NPC476874 |
Intermediate Similarity | 0.8378 | NPC14113 |
Intermediate Similarity | 0.8378 | NPC145885 |
Intermediate Similarity | 0.8378 | NPC84827 |
Intermediate Similarity | 0.8374 | NPC36405 |
Intermediate Similarity | 0.8333 | NPC283219 |
Intermediate Similarity | 0.8317 | NPC118940 |
Intermediate Similarity | 0.8259 | NPC478158 |
Intermediate Similarity | 0.8251 | NPC78020 |
Intermediate Similarity | 0.8235 | NPC213468 |
Intermediate Similarity | 0.8235 | NPC478157 |
Intermediate Similarity | 0.8214 | NPC67288 |
Intermediate Similarity | 0.8148 | NPC71037 |
Intermediate Similarity | 0.8141 | NPC193761 |
Intermediate Similarity | 0.8131 | NPC315491 |
Intermediate Similarity | 0.8131 | NPC45459 |
Intermediate Similarity | 0.8128 | NPC123839 |
Intermediate Similarity | 0.8093 | NPC138370 |
Intermediate Similarity | 0.8085 | NPC111275 |
Intermediate Similarity | 0.8073 | NPC315555 |
Intermediate Similarity | 0.8073 | NPC160381 |
Intermediate Similarity | 0.8057 | NPC125597 |
Intermediate Similarity | 0.8049 | NPC207020 |
Intermediate Similarity | 0.8041 | NPC83111 |
Intermediate Similarity | 0.803 | NPC266249 |
Intermediate Similarity | 0.8019 | NPC319232 |
Intermediate Similarity | 0.8019 | NPC24370 |
Intermediate Similarity | 0.8 | NPC469896 |
Intermediate Similarity | 0.8 | NPC82370 |
Intermediate Similarity | 0.7959 | NPC55493 |
Intermediate Similarity | 0.7957 | NPC63751 |
Intermediate Similarity | 0.7947 | NPC55772 |
Intermediate Similarity | 0.7943 | NPC281049 |
Intermediate Similarity | 0.7934 | NPC472762 |
Intermediate Similarity | 0.7917 | NPC469358 |
Intermediate Similarity | 0.7915 | NPC473317 |
Intermediate Similarity | 0.7903 | NPC474561 |
Intermediate Similarity | 0.7903 | NPC49954 |
Intermediate Similarity | 0.7897 | NPC192712 |
Intermediate Similarity | 0.7892 | NPC194640 |
Intermediate Similarity | 0.7889 | NPC262898 |
Intermediate Similarity | 0.788 | NPC323752 |
Intermediate Similarity | 0.7876 | NPC284678 |
Intermediate Similarity | 0.787 | NPC315062 |
Intermediate Similarity | 0.787 | NPC267853 |
Intermediate Similarity | 0.7861 | NPC214428 |
Intermediate Similarity | 0.7854 | NPC15801 |
Intermediate Similarity | 0.7853 | NPC219336 |
Intermediate Similarity | 0.7839 | NPC179701 |
Intermediate Similarity | 0.7838 | NPC282231 |
Intermediate Similarity | 0.7837 | NPC229348 |
Intermediate Similarity | 0.7837 | NPC54744 |
Intermediate Similarity | 0.7834 | NPC244897 |
Intermediate Similarity | 0.7811 | NPC241024 |
Intermediate Similarity | 0.7807 | NPC160105 |
Intermediate Similarity | 0.7807 | NPC54988 |
Intermediate Similarity | 0.7801 | NPC183662 |
Intermediate Similarity | 0.7801 | NPC15573 |
Intermediate Similarity | 0.7801 | NPC217372 |
Intermediate Similarity | 0.78 | NPC227582 |
Intermediate Similarity | 0.7799 | NPC313640 |
Intermediate Similarity | 0.7799 | NPC477979 |
Intermediate Similarity | 0.7796 | NPC311276 |
Intermediate Similarity | 0.7795 | NPC62749 |
Intermediate Similarity | 0.7795 | NPC94752 |
Intermediate Similarity | 0.7784 | NPC228835 |
Intermediate Similarity | 0.7784 | NPC279918 |
Intermediate Similarity | 0.7772 | NPC213308 |
Intermediate Similarity | 0.7766 | NPC329858 |
Intermediate Similarity | 0.7763 | NPC316411 |
Intermediate Similarity | 0.7761 | NPC131887 |
Intermediate Similarity | 0.7755 | NPC278434 |
Intermediate Similarity | 0.7755 | NPC17059 |
Intermediate Similarity | 0.7746 | NPC60621 |
Intermediate Similarity | 0.7744 | NPC280290 |
Intermediate Similarity | 0.7739 | NPC307963 |
Intermediate Similarity | 0.7723 | NPC74413 |
Intermediate Similarity | 0.7721 | NPC235885 |
Intermediate Similarity | 0.7718 | NPC88008 |
Intermediate Similarity | 0.7718 | NPC54420 |
Intermediate Similarity | 0.7716 | NPC102338 |
Intermediate Similarity | 0.7716 | NPC63199 |
Intermediate Similarity | 0.7716 | NPC111602 |
Intermediate Similarity | 0.7716 | NPC196251 |
Intermediate Similarity | 0.7711 | NPC156704 |
Intermediate Similarity | 0.7708 | NPC59269 |
Intermediate Similarity | 0.7707 | NPC473376 |
Intermediate Similarity | 0.7703 | NPC75634 |
Intermediate Similarity | 0.7701 | NPC102423 |
Intermediate Similarity | 0.7692 | NPC165495 |
Intermediate Similarity | 0.7688 | NPC131718 |
Intermediate Similarity | 0.7685 | NPC252338 |
Intermediate Similarity | 0.7677 | NPC314333 |
Intermediate Similarity | 0.7676 | NPC469762 |
Intermediate Similarity | 0.7672 | NPC201700 |
Intermediate Similarity | 0.7668 | NPC11126 |
Intermediate Similarity | 0.7664 | NPC2395 |
Intermediate Similarity | 0.7662 | NPC245916 |
Intermediate Similarity | 0.765 | NPC88315 |
Intermediate Similarity | 0.7647 | NPC300183 |
Intermediate Similarity | 0.7644 | NPC162860 |
Intermediate Similarity | 0.7644 | NPC314603 |
Intermediate Similarity | 0.7644 | NPC313791 |
Intermediate Similarity | 0.7642 | NPC312645 |
Intermediate Similarity | 0.7634 | NPC230869 |
Intermediate Similarity | 0.7633 | NPC323927 |
Intermediate Similarity | 0.7626 | NPC213629 |
Intermediate Similarity | 0.7626 | NPC175474 |
Intermediate Similarity | 0.7622 | NPC469785 |
Intermediate Similarity | 0.7613 | NPC104712 |
Intermediate Similarity | 0.7612 | NPC19692 |
Intermediate Similarity | 0.7612 | NPC220151 |
Intermediate Similarity | 0.761 | NPC260900 |
Intermediate Similarity | 0.761 | NPC474116 |
Intermediate Similarity | 0.7609 | NPC73952 |
Intermediate Similarity | 0.7609 | NPC469765 |
Intermediate Similarity | 0.7609 | NPC469760 |
Intermediate Similarity | 0.7609 | NPC469763 |
Intermediate Similarity | 0.7609 | NPC25008 |
Intermediate Similarity | 0.7609 | NPC259644 |
Intermediate Similarity | 0.7609 | NPC469786 |
Intermediate Similarity | 0.76 | NPC99666 |
Intermediate Similarity | 0.7593 | NPC229893 |
Intermediate Similarity | 0.759 | NPC233936 |
Intermediate Similarity | 0.7588 | NPC95783 |
Intermediate Similarity | 0.7588 | NPC76748 |
Intermediate Similarity | 0.7586 | NPC306376 |
Intermediate Similarity | 0.7585 | NPC82053 |
Intermediate Similarity | 0.7585 | NPC277350 |
Intermediate Similarity | 0.7576 | NPC317030 |
Intermediate Similarity | 0.7574 | NPC251090 |
Intermediate Similarity | 0.7573 | NPC476098 |
Intermediate Similarity | 0.7573 | NPC98715 |
Intermediate Similarity | 0.757 | NPC74360 |
Intermediate Similarity | 0.7568 | NPC211572 |
Intermediate Similarity | 0.7568 | NPC70922 |
Intermediate Similarity | 0.7568 | NPC80597 |
Intermediate Similarity | 0.7568 | NPC75540 |
Intermediate Similarity | 0.7568 | NPC212376 |
Intermediate Similarity | 0.7563 | NPC473189 |
Intermediate Similarity | 0.7563 | NPC282103 |
Intermediate Similarity | 0.7559 | NPC472285 |
Intermediate Similarity | 0.7551 | NPC163055 |
Intermediate Similarity | 0.7551 | NPC48938 |
Intermediate Similarity | 0.755 | NPC92111 |
Intermediate Similarity | 0.7549 | NPC293917 |
Intermediate Similarity | 0.7547 | NPC474412 |
Intermediate Similarity | 0.7538 | NPC296527 |
Intermediate Similarity | 0.7537 | NPC272483 |
Intermediate Similarity | 0.7536 | NPC132539 |
Intermediate Similarity | 0.7536 | NPC318299 |
Intermediate Similarity | 0.7526 | NPC248454 |
Intermediate Similarity | 0.7526 | NPC151939 |
Intermediate Similarity | 0.7525 | NPC474707 |
Intermediate Similarity | 0.7524 | NPC162730 |
Intermediate Similarity | 0.7524 | NPC57398 |
Intermediate Similarity | 0.7524 | NPC476073 |
Intermediate Similarity | 0.7513 | NPC469938 |
Intermediate Similarity | 0.7512 | NPC79129 |
Intermediate Similarity | 0.7512 | NPC39679 |
Intermediate Similarity | 0.7512 | NPC258062 |
Intermediate Similarity | 0.7512 | NPC249150 |
Intermediate Similarity | 0.7512 | NPC49196 |
Intermediate Similarity | 0.7512 | NPC313985 |
Intermediate Similarity | 0.7512 | NPC127677 |
Intermediate Similarity | 0.7512 | NPC470497 |
Intermediate Similarity | 0.7512 | NPC81654 |
Intermediate Similarity | 0.7512 | NPC195461 |
Intermediate Similarity | 0.7512 | NPC74969 |
Intermediate Similarity | 0.75 | NPC470499 |
Intermediate Similarity | 0.75 | NPC105818 |
Intermediate Similarity | 0.75 | NPC317752 |
Intermediate Similarity | 0.75 | NPC89508 |
Intermediate Similarity | 0.75 | NPC154339 |
Intermediate Similarity | 0.75 | NPC24678 |
Intermediate Similarity | 0.75 | NPC234078 |
Intermediate Similarity | 0.75 | NPC221100 |
Intermediate Similarity | 0.75 | NPC171317 |
Intermediate Similarity | 0.7488 | NPC11445 |
Intermediate Similarity | 0.7487 | NPC204565 |
Intermediate Similarity | 0.7477 | NPC476818 |
Intermediate Similarity | 0.7476 | NPC271862 |
Intermediate Similarity | 0.7475 | NPC15102 |
Intermediate Similarity | 0.7475 | NPC267343 |
Intermediate Similarity | 0.7475 | NPC314002 |
Intermediate Similarity | 0.7466 | NPC260434 |
Intermediate Similarity | 0.7464 | NPC225821 |
Intermediate Similarity | 0.7464 | NPC46225 |
Intermediate Similarity | 0.7463 | NPC103361 |
Intermediate Similarity | 0.7461 | NPC34508 |
Intermediate Similarity | 0.7453 | NPC475778 |
Intermediate Similarity | 0.7452 | NPC327592 |
Molecular Weight   | 472.12 |
ALogP   | 1.5299 |
MLogP   | 2.67 |
XLogP   | 6.486 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 17 |
TPSA   | 74.68 |
RO5 Violation   | 1 |