Drug ID:   | NPD6838 |
Drug Name:   | |
Molecular Formula:   | C27H33N5O2 |
Canonical SMILES:   | CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](c1ccccc1)N=C(c1ccc2c(c1)[nH]cc2)O |
Standard InCHI:   | InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1 |
Standard InCHIKey:   | VYNKVNDKAOGAAQ-RUZDIDTESA-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 | 0.8511 | NPC94752 |
Intermediate Similarity | 0.8211 | NPC228835 |
Intermediate Similarity | 0.8135 | NPC213629 |
Intermediate Similarity | 0.8122 | NPC326363 |
Intermediate Similarity | 0.8095 | NPC11126 |
Intermediate Similarity | 0.805 | NPC300183 |
Intermediate Similarity | 0.8019 | NPC478157 |
Intermediate Similarity | 0.801 | NPC153980 |
Intermediate Similarity | 0.801 | NPC6865 |
Intermediate Similarity | 0.799 | NPC281049 |
Intermediate Similarity | 0.799 | NPC17059 |
Intermediate Similarity | 0.799 | NPC477714 |
Intermediate Similarity | 0.7981 | NPC24370 |
Intermediate Similarity | 0.7981 | NPC319232 |
Intermediate Similarity | 0.7979 | NPC313791 |
Intermediate Similarity | 0.7972 | NPC325976 |
Intermediate Similarity | 0.7961 | NPC72956 |
Intermediate Similarity | 0.7951 | NPC478158 |
Intermediate Similarity | 0.7943 | NPC477715 |
Intermediate Similarity | 0.7941 | NPC54420 |
Intermediate Similarity | 0.7923 | NPC471194 |
Intermediate Similarity | 0.7923 | NPC471193 |
Intermediate Similarity | 0.79 | NPC131887 |
Intermediate Similarity | 0.79 | NPC265576 |
Intermediate Similarity | 0.79 | NPC171317 |
Intermediate Similarity | 0.79 | NPC184225 |
Intermediate Similarity | 0.7887 | NPC99939 |
Intermediate Similarity | 0.7887 | NPC308931 |
Intermediate Similarity | 0.7871 | NPC471944 |
Intermediate Similarity | 0.7868 | NPC117244 |
Intermediate Similarity | 0.7868 | NPC473763 |
Intermediate Similarity | 0.7864 | NPC162860 |
Intermediate Similarity | 0.7861 | NPC293917 |
Intermediate Similarity | 0.786 | NPC476491 |
Intermediate Similarity | 0.7857 | NPC321708 |
Intermediate Similarity | 0.7854 | NPC477549 |
Intermediate Similarity | 0.7843 | NPC473376 |
Intermediate Similarity | 0.7838 | NPC131718 |
Intermediate Similarity | 0.7837 | NPC75634 |
Intermediate Similarity | 0.7835 | NPC472294 |
Intermediate Similarity | 0.783 | NPC272174 |
Intermediate Similarity | 0.782 | NPC473310 |
Intermediate Similarity | 0.7812 | NPC213468 |
Intermediate Similarity | 0.781 | NPC471192 |
Intermediate Similarity | 0.7801 | NPC267885 |
Intermediate Similarity | 0.7793 | NPC474896 |
Intermediate Similarity | 0.7789 | NPC161861 |
Intermediate Similarity | 0.7788 | NPC477175 |
Intermediate Similarity | 0.7788 | NPC470730 |
Intermediate Similarity | 0.7772 | NPC100321 |
Intermediate Similarity | 0.7763 | NPC323752 |
Intermediate Similarity | 0.7757 | NPC31097 |
Intermediate Similarity | 0.7756 | NPC475070 |
Intermediate Similarity | 0.7752 | NPC475969 |
Intermediate Similarity | 0.7752 | NPC475859 |
Intermediate Similarity | 0.7749 | NPC110500 |
Intermediate Similarity | 0.7749 | NPC203468 |
Intermediate Similarity | 0.7749 | NPC149155 |
Intermediate Similarity | 0.7745 | NPC476073 |
Intermediate Similarity | 0.7744 | NPC165495 |
Intermediate Similarity | 0.7727 | NPC95783 |
Intermediate Similarity | 0.7725 | NPC63751 |
Intermediate Similarity | 0.7723 | NPC473640 |
Intermediate Similarity | 0.772 | NPC126709 |
Intermediate Similarity | 0.772 | NPC248041 |
Intermediate Similarity | 0.7718 | NPC475288 |
Intermediate Similarity | 0.7717 | NPC165743 |
Intermediate Similarity | 0.7716 | NPC278434 |
Intermediate Similarity | 0.7704 | NPC15102 |
Intermediate Similarity | 0.7696 | NPC475506 |
Intermediate Similarity | 0.7692 | NPC48938 |
Intermediate Similarity | 0.7689 | NPC469727 |
Intermediate Similarity | 0.7673 | NPC227582 |
Intermediate Similarity | 0.7672 | NPC160105 |
Intermediate Similarity | 0.7668 | NPC84827 |
Intermediate Similarity | 0.7668 | NPC145885 |
Intermediate Similarity | 0.7668 | NPC111275 |
Intermediate Similarity | 0.7668 | NPC14113 |
Intermediate Similarity | 0.7667 | NPC31385 |
Intermediate Similarity | 0.7667 | NPC75726 |
Intermediate Similarity | 0.7667 | NPC110602 |
Intermediate Similarity | 0.7665 | NPC62749 |
Intermediate Similarity | 0.7665 | NPC235684 |
Intermediate Similarity | 0.7663 | NPC73952 |
Intermediate Similarity | 0.7663 | NPC469760 |
Intermediate Similarity | 0.7663 | NPC25008 |
Intermediate Similarity | 0.7663 | NPC469765 |
Intermediate Similarity | 0.7663 | NPC259644 |
Intermediate Similarity | 0.7663 | NPC469763 |
Intermediate Similarity | 0.7663 | NPC469786 |
Intermediate Similarity | 0.7661 | NPC56109 |
Intermediate Similarity | 0.7661 | NPC191382 |
Intermediate Similarity | 0.766 | NPC102423 |
Intermediate Similarity | 0.7659 | NPC155143 |
Intermediate Similarity | 0.7659 | NPC476874 |
Intermediate Similarity | 0.7656 | NPC469938 |
Intermediate Similarity | 0.765 | NPC324149 |
Intermediate Similarity | 0.7647 | NPC315491 |
Intermediate Similarity | 0.7647 | NPC45459 |
Intermediate Similarity | 0.7642 | NPC470731 |
Intermediate Similarity | 0.7635 | NPC474916 |
Intermediate Similarity | 0.7632 | NPC78020 |
Intermediate Similarity | 0.7629 | NPC283219 |
Intermediate Similarity | 0.7624 | NPC11445 |
Intermediate Similarity | 0.7623 | NPC41679 |
Intermediate Similarity | 0.7622 | NPC70922 |
Intermediate Similarity | 0.7622 | NPC75540 |
Intermediate Similarity | 0.7622 | NPC80597 |
Intermediate Similarity | 0.7622 | NPC212376 |
Intermediate Similarity | 0.7622 | NPC211572 |
Intermediate Similarity | 0.7621 | NPC98715 |
Intermediate Similarity | 0.7614 | NPC133003 |
Intermediate Similarity | 0.7606 | NPC304926 |
Intermediate Similarity | 0.7606 | NPC476041 |
Intermediate Similarity | 0.7606 | NPC27041 |
Intermediate Similarity | 0.7596 | NPC270918 |
Intermediate Similarity | 0.7593 | NPC155444 |
Intermediate Similarity | 0.759 | NPC91179 |
Intermediate Similarity | 0.7579 | NPC49954 |
Intermediate Similarity | 0.7579 | NPC474561 |
Intermediate Similarity | 0.7577 | NPC59269 |
Intermediate Similarity | 0.7576 | NPC135601 |
Intermediate Similarity | 0.7576 | NPC17273 |
Intermediate Similarity | 0.7576 | NPC141612 |
Intermediate Similarity | 0.7574 | NPC294693 |
Intermediate Similarity | 0.7574 | NPC195239 |
Intermediate Similarity | 0.7574 | NPC157828 |
Intermediate Similarity | 0.7566 | NPC311276 |
Intermediate Similarity | 0.7562 | NPC99666 |
Intermediate Similarity | 0.7562 | NPC47190 |
Intermediate Similarity | 0.7561 | NPC470497 |
Intermediate Similarity | 0.7561 | NPC252338 |
Intermediate Similarity | 0.756 | NPC127677 |
Intermediate Similarity | 0.756 | NPC258062 |
Intermediate Similarity | 0.7559 | NPC322064 |
Intermediate Similarity | 0.7558 | NPC229893 |
Intermediate Similarity | 0.7554 | NPC24678 |
Intermediate Similarity | 0.7554 | NPC105818 |
Intermediate Similarity | 0.755 | NPC83111 |
Intermediate Similarity | 0.7549 | NPC470499 |
Intermediate Similarity | 0.7547 | NPC54744 |
Intermediate Similarity | 0.7545 | NPC477176 |
Intermediate Similarity | 0.7545 | NPC470729 |
Intermediate Similarity | 0.754 | NPC469762 |
Intermediate Similarity | 0.7539 | NPC317430 |
Intermediate Similarity | 0.7538 | NPC176199 |
Intermediate Similarity | 0.7538 | NPC215795 |
Intermediate Similarity | 0.7538 | NPC219336 |
Intermediate Similarity | 0.7538 | NPC248462 |
Intermediate Similarity | 0.7536 | NPC317701 |
Intermediate Similarity | 0.7536 | NPC82370 |
Intermediate Similarity | 0.7536 | NPC320968 |
Intermediate Similarity | 0.7526 | NPC203754 |
Intermediate Similarity | 0.7526 | NPC150048 |
Intermediate Similarity | 0.7524 | NPC223791 |
Intermediate Similarity | 0.7524 | NPC476116 |
Intermediate Similarity | 0.7524 | NPC107077 |
Intermediate Similarity | 0.7513 | NPC470205 |
Intermediate Similarity | 0.7513 | NPC314603 |
Intermediate Similarity | 0.7513 | NPC282231 |
Intermediate Similarity | 0.7512 | NPC46225 |
Intermediate Similarity | 0.7512 | NPC166492 |
Intermediate Similarity | 0.7512 | NPC473362 |
Intermediate Similarity | 0.7512 | NPC225821 |
Intermediate Similarity | 0.7511 | NPC477177 |
Intermediate Similarity | 0.7511 | NPC474877 |
Intermediate Similarity | 0.75 | NPC194411 |
Intermediate Similarity | 0.75 | NPC175474 |
Intermediate Similarity | 0.7488 | NPC57398 |
Intermediate Similarity | 0.7488 | NPC264285 |
Intermediate Similarity | 0.7487 | NPC15573 |
Intermediate Similarity | 0.7487 | NPC469785 |
Intermediate Similarity | 0.7487 | NPC171171 |
Intermediate Similarity | 0.7487 | NPC217372 |
Intermediate Similarity | 0.7487 | NPC183662 |
Intermediate Similarity | 0.7476 | NPC213308 |
Intermediate Similarity | 0.7476 | NPC266249 |
Intermediate Similarity | 0.7475 | NPC477003 |
Intermediate Similarity | 0.7474 | NPC21174 |
Intermediate Similarity | 0.7474 | NPC271797 |
Intermediate Similarity | 0.746 | NPC279918 |
Intermediate Similarity | 0.7455 | NPC186351 |
Intermediate Similarity | 0.7452 | NPC476098 |
Intermediate Similarity | 0.7449 | NPC55772 |
Intermediate Similarity | 0.7448 | NPC201700 |
Intermediate Similarity | 0.7445 | NPC473312 |
Intermediate Similarity | 0.7444 | NPC63279 |
Intermediate Similarity | 0.7443 | NPC476818 |
Intermediate Similarity | 0.7441 | NPC271862 |
Intermediate Similarity | 0.7437 | NPC314002 |
Intermediate Similarity | 0.7429 | NPC477065 |
Intermediate Similarity | 0.7426 | NPC138370 |
Intermediate Similarity | 0.7423 | NPC472123 |
Intermediate Similarity | 0.7422 | NPC28945 |
Intermediate Similarity | 0.7421 | NPC33949 |
Intermediate Similarity | 0.7415 | NPC167710 |
Intermediate Similarity | 0.7415 | NPC77555 |
Intermediate Similarity | 0.7415 | NPC156704 |
Intermediate Similarity | 0.7411 | NPC297642 |
Intermediate Similarity | 0.7407 | NPC92796 |
TTD   | DIB007857 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 459.26 |
ALogP   | -1.722 |
MLogP   | 3.66 |
XLogP   | 3.81 |
HDA   | 7 |
HBD   | 2 |
Rotatable Bonds   | 8 |
TPSA   | 75.17 |
RO5 Violation   | 0 |