Drug ID:   | NPD7944 |
Drug Name:   | FR-113680 |
Molecular Formula:   | C35H39N5O6 |
Canonical SMILES:   | O=Cn1cc(c2c1cccc2)C[C@H](C(=N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccccc1)O)N=C([C@H]([C@H](O)C)N=C(O)C)O |
Standard InCHI:   | InChI=1S/C35H39N5O6/c1-23(42)32(36-24(2)43)34(45)37-29(19-27-21-40(22-41)31-17-11-10-16-28(27)31)33(44)38-30(18-25-12-6-4-7-13-25)35(46)39(3)20-26-14-8-5-9-15-26/h4-17,21-23,29-30,32,42H,18-20H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)/t23-,29-,30+,32+/m1/s1 |
Standard InCHIKey:   | WMFBGXXJQTWHFB-VOQLAZDYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.8944 | NPC117244 |
High Similarity | 0.8944 | NPC473763 |
High Similarity | 0.8756 | NPC478157 |
High Similarity | 0.8691 | NPC478158 |
High Similarity | 0.8691 | NPC162860 |
High Similarity | 0.8653 | NPC75634 |
High Similarity | 0.8586 | NPC54420 |
High Similarity | 0.8528 | NPC281049 |
Intermediate Similarity | 0.8427 | NPC469938 |
Intermediate Similarity | 0.8421 | NPC475506 |
Intermediate Similarity | 0.8415 | NPC94752 |
Intermediate Similarity | 0.8377 | NPC476874 |
Intermediate Similarity | 0.8377 | NPC155143 |
Intermediate Similarity | 0.8324 | NPC213629 |
Intermediate Similarity | 0.8263 | NPC473640 |
Intermediate Similarity | 0.8223 | NPC320968 |
Intermediate Similarity | 0.822 | NPC100321 |
Intermediate Similarity | 0.8214 | NPC107077 |
Intermediate Similarity | 0.8214 | NPC223791 |
Intermediate Similarity | 0.8187 | NPC248462 |
Intermediate Similarity | 0.8168 | NPC171317 |
Intermediate Similarity | 0.8159 | NPC477714 |
Intermediate Similarity | 0.8142 | NPC15840 |
Intermediate Similarity | 0.8141 | NPC54744 |
Intermediate Similarity | 0.8132 | NPC64436 |
Intermediate Similarity | 0.8112 | NPC323927 |
Intermediate Similarity | 0.8109 | NPC477715 |
Intermediate Similarity | 0.8108 | NPC228835 |
Intermediate Similarity | 0.8093 | NPC193761 |
Intermediate Similarity | 0.809 | NPC31385 |
Intermediate Similarity | 0.809 | NPC110602 |
Intermediate Similarity | 0.809 | NPC75726 |
Intermediate Similarity | 0.8075 | NPC17059 |
Intermediate Similarity | 0.8057 | NPC285343 |
Intermediate Similarity | 0.8032 | NPC321708 |
Intermediate Similarity | 0.801 | NPC473376 |
Intermediate Similarity | 0.7989 | NPC11126 |
Intermediate Similarity | 0.7979 | NPC472323 |
Intermediate Similarity | 0.7979 | NPC149708 |
Intermediate Similarity | 0.7972 | NPC28945 |
Intermediate Similarity | 0.7971 | NPC319232 |
Intermediate Similarity | 0.7971 | NPC24370 |
Intermediate Similarity | 0.7947 | NPC243716 |
Intermediate Similarity | 0.7938 | NPC293917 |
Intermediate Similarity | 0.7926 | NPC235684 |
Intermediate Similarity | 0.7925 | NPC478028 |
Intermediate Similarity | 0.7915 | NPC220852 |
Intermediate Similarity | 0.7914 | NPC165495 |
Intermediate Similarity | 0.7903 | NPC113626 |
Intermediate Similarity | 0.7887 | NPC102008 |
Intermediate Similarity | 0.7882 | NPC471192 |
Intermediate Similarity | 0.788 | NPC267885 |
Intermediate Similarity | 0.7874 | NPC64216 |
Intermediate Similarity | 0.7857 | NPC326363 |
Intermediate Similarity | 0.7857 | NPC300183 |
Intermediate Similarity | 0.785 | NPC478029 |
Intermediate Similarity | 0.7845 | NPC160105 |
Intermediate Similarity | 0.7831 | NPC478077 |
Intermediate Similarity | 0.7826 | NPC149155 |
Intermediate Similarity | 0.7826 | NPC203468 |
Intermediate Similarity | 0.7826 | NPC110500 |
Intermediate Similarity | 0.7824 | NPC294693 |
Intermediate Similarity | 0.7822 | NPC153980 |
Intermediate Similarity | 0.7822 | NPC6865 |
Intermediate Similarity | 0.7806 | NPC470497 |
Intermediate Similarity | 0.7802 | NPC63751 |
Intermediate Similarity | 0.7796 | NPC248041 |
Intermediate Similarity | 0.7796 | NPC283219 |
Intermediate Similarity | 0.7796 | NPC126709 |
Intermediate Similarity | 0.7784 | NPC472122 |
Intermediate Similarity | 0.7784 | NPC24594 |
Intermediate Similarity | 0.7783 | NPC89987 |
Intermediate Similarity | 0.7778 | NPC62510 |
Intermediate Similarity | 0.7778 | NPC472107 |
Intermediate Similarity | 0.7778 | NPC79062 |
Intermediate Similarity | 0.7772 | NPC72956 |
Intermediate Similarity | 0.7772 | NPC314603 |
Intermediate Similarity | 0.7754 | NPC91179 |
Intermediate Similarity | 0.7747 | NPC54988 |
Intermediate Similarity | 0.7746 | NPC323752 |
Intermediate Similarity | 0.7742 | NPC59269 |
Intermediate Similarity | 0.7742 | NPC326575 |
Intermediate Similarity | 0.7742 | NPC14113 |
Intermediate Similarity | 0.7742 | NPC84827 |
Intermediate Similarity | 0.7742 | NPC145885 |
Intermediate Similarity | 0.7734 | NPC471193 |
Intermediate Similarity | 0.7734 | NPC471194 |
Intermediate Similarity | 0.771 | NPC325976 |
Intermediate Similarity | 0.7701 | NPC133261 |
Intermediate Similarity | 0.766 | NPC472105 |
Intermediate Similarity | 0.766 | NPC187827 |
Intermediate Similarity | 0.7653 | NPC475969 |
Intermediate Similarity | 0.7653 | NPC474877 |
Intermediate Similarity | 0.7653 | NPC227582 |
Intermediate Similarity | 0.7653 | NPC475859 |
Intermediate Similarity | 0.765 | NPC474561 |
Intermediate Similarity | 0.765 | NPC114637 |
Intermediate Similarity | 0.765 | NPC49954 |
Intermediate Similarity | 0.765 | NPC56233 |
Intermediate Similarity | 0.7647 | NPC234987 |
Intermediate Similarity | 0.7644 | NPC66210 |
Intermediate Similarity | 0.7637 | NPC311276 |
Intermediate Similarity | 0.7632 | NPC258480 |
Intermediate Similarity | 0.7628 | NPC297642 |
Intermediate Similarity | 0.7626 | NPC252338 |
Intermediate Similarity | 0.7614 | NPC470499 |
Intermediate Similarity | 0.7611 | NPC129721 |
Intermediate Similarity | 0.7611 | NPC469762 |
Intermediate Similarity | 0.7609 | NPC78020 |
Intermediate Similarity | 0.7606 | NPC470729 |
Intermediate Similarity | 0.7606 | NPC470730 |
Intermediate Similarity | 0.7606 | NPC213468 |
Intermediate Similarity | 0.7606 | NPC477176 |
Intermediate Similarity | 0.7606 | NPC477175 |
Intermediate Similarity | 0.7592 | NPC308931 |
Intermediate Similarity | 0.7592 | NPC99939 |
Intermediate Similarity | 0.7582 | NPC282231 |
Intermediate Similarity | 0.7581 | NPC63279 |
Intermediate Similarity | 0.7579 | NPC472109 |
Intermediate Similarity | 0.7579 | NPC472110 |
Intermediate Similarity | 0.7579 | NPC143533 |
Intermediate Similarity | 0.7573 | NPC313640 |
Intermediate Similarity | 0.757 | NPC477177 |
Intermediate Similarity | 0.7566 | NPC300688 |
Intermediate Similarity | 0.7566 | NPC24864 |
Intermediate Similarity | 0.7565 | NPC175474 |
Intermediate Similarity | 0.7559 | NPC56109 |
Intermediate Similarity | 0.7559 | NPC191382 |
Intermediate Similarity | 0.7556 | NPC469785 |
Intermediate Similarity | 0.7552 | NPC315555 |
Intermediate Similarity | 0.755 | NPC328318 |
Intermediate Similarity | 0.755 | NPC328596 |
Intermediate Similarity | 0.7541 | NPC40779 |
Intermediate Similarity | 0.7541 | NPC478182 |
Intermediate Similarity | 0.7541 | NPC194640 |
Intermediate Similarity | 0.7539 | NPC472119 |
Intermediate Similarity | 0.7538 | NPC79129 |
Intermediate Similarity | 0.7538 | NPC195461 |
Intermediate Similarity | 0.7538 | NPC313985 |
Intermediate Similarity | 0.7538 | NPC81654 |
Intermediate Similarity | 0.7538 | NPC49196 |
Intermediate Similarity | 0.7538 | NPC249150 |
Intermediate Similarity | 0.7538 | NPC471448 |
Intermediate Similarity | 0.7535 | NPC165743 |
Intermediate Similarity | 0.7527 | NPC279918 |
Intermediate Similarity | 0.7526 | NPC233936 |
Intermediate Similarity | 0.7526 | NPC95783 |
Intermediate Similarity | 0.7525 | NPC50503 |
Intermediate Similarity | 0.7514 | NPC201700 |
Intermediate Similarity | 0.75 | NPC70922 |
Intermediate Similarity | 0.75 | NPC75540 |
Intermediate Similarity | 0.75 | NPC212376 |
Intermediate Similarity | 0.75 | NPC211572 |
Intermediate Similarity | 0.75 | NPC80597 |
Intermediate Similarity | 0.75 | NPC15102 |
Intermediate Similarity | 0.7488 | NPC253987 |
Intermediate Similarity | 0.7487 | NPC163055 |
Intermediate Similarity | 0.7487 | NPC159125 |
Intermediate Similarity | 0.7487 | NPC74413 |
Intermediate Similarity | 0.7474 | NPC271792 |
Intermediate Similarity | 0.7465 | NPC214142 |
Intermediate Similarity | 0.7463 | NPC57398 |
Intermediate Similarity | 0.7462 | NPC57994 |
Intermediate Similarity | 0.7462 | NPC289299 |
Intermediate Similarity | 0.7461 | NPC62749 |
Intermediate Similarity | 0.7461 | NPC474707 |
Intermediate Similarity | 0.746 | NPC151939 |
Intermediate Similarity | 0.7456 | NPC478006 |
Intermediate Similarity | 0.7451 | NPC127677 |
Intermediate Similarity | 0.7451 | NPC314957 |
Intermediate Similarity | 0.7451 | NPC258062 |
Intermediate Similarity | 0.7444 | NPC25008 |
Intermediate Similarity | 0.7444 | NPC469763 |
Intermediate Similarity | 0.7444 | NPC73952 |
Intermediate Similarity | 0.7444 | NPC469765 |
Intermediate Similarity | 0.7444 | NPC259644 |
Intermediate Similarity | 0.7444 | NPC469786 |
Intermediate Similarity | 0.7444 | NPC469760 |
Intermediate Similarity | 0.7442 | NPC322135 |
Intermediate Similarity | 0.7441 | NPC473317 |
Intermediate Similarity | 0.7438 | NPC238457 |
Intermediate Similarity | 0.7437 | NPC474916 |
Intermediate Similarity | 0.7437 | NPC212213 |
Intermediate Similarity | 0.7434 | NPC314882 |
Intermediate Similarity | 0.743 | NPC476491 |
Intermediate Similarity | 0.743 | NPC261251 |
Intermediate Similarity | 0.7429 | NPC315804 |
Intermediate Similarity | 0.7429 | NPC313804 |
Intermediate Similarity | 0.7426 | NPC98715 |
Intermediate Similarity | 0.7424 | NPC11445 |
Intermediate Similarity | 0.7421 | NPC55772 |
Intermediate Similarity | 0.7421 | NPC219336 |
Intermediate Similarity | 0.7418 | NPC19170 |
Intermediate Similarity | 0.7416 | NPC472285 |
Intermediate Similarity | 0.7415 | NPC271862 |
Intermediate Similarity | 0.7411 | NPC474177 |
Intermediate Similarity | 0.7407 | NPC150048 |
Intermediate Similarity | 0.7407 | NPC203754 |
Intermediate Similarity | 0.7406 | NPC155444 |
Intermediate Similarity | 0.7402 | NPC46225 |
TTD   | DIB012313 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 625.29 |
ALogP   | -2.2654 |
MLogP   | 4.1 |
XLogP   | 6.643 |
HDA   | 11 |
HBD   | 4 |
Rotatable Bonds   | 22 |
TPSA   | 160.31 |
RO5 Violation   | 3 |