Drug ID:   | NPD7958 |
Drug Name:   | |
Molecular Formula:   | C35H42N4O6 |
Canonical SMILES:   | OC(=N[C@H](c1ccccc1)CN=C([C@@](Cc1c[nH]c2c1cccc2)(N=C(OC1C2CC3CC1CC(C2)C3)O)C)O)CCC(=O)O |
Standard InCHI:   | InChI=1S/C35H42N4O6/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/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1 |
Standard InCHIKey:   | FVQSSYMRZKLFDR-ZABPBAJSSA-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 | 0.8622 | NPC323927 |
High Similarity | 0.8608 | NPC193761 |
High Similarity | 0.8513 | NPC476874 |
Intermediate Similarity | 0.8457 | NPC235684 |
Intermediate Similarity | 0.835 | NPC478158 |
Intermediate Similarity | 0.8325 | NPC478157 |
Intermediate Similarity | 0.8317 | NPC75634 |
Intermediate Similarity | 0.8315 | NPC314603 |
Intermediate Similarity | 0.8297 | NPC160105 |
Intermediate Similarity | 0.8204 | NPC281049 |
Intermediate Similarity | 0.8191 | NPC300688 |
Intermediate Similarity | 0.8177 | NPC321708 |
Intermediate Similarity | 0.8152 | NPC63751 |
Intermediate Similarity | 0.8141 | NPC155143 |
Intermediate Similarity | 0.8138 | NPC213468 |
Intermediate Similarity | 0.8128 | NPC267885 |
Intermediate Similarity | 0.8098 | NPC474561 |
Intermediate Similarity | 0.8098 | NPC49954 |
Intermediate Similarity | 0.809 | NPC475506 |
Intermediate Similarity | 0.8087 | NPC311276 |
Intermediate Similarity | 0.8083 | NPC213629 |
Intermediate Similarity | 0.8081 | NPC293917 |
Intermediate Similarity | 0.8075 | NPC203468 |
Intermediate Similarity | 0.8075 | NPC149155 |
Intermediate Similarity | 0.8075 | NPC110500 |
Intermediate Similarity | 0.8073 | NPC94752 |
Intermediate Similarity | 0.8058 | NPC313640 |
Intermediate Similarity | 0.8042 | NPC126709 |
Intermediate Similarity | 0.8042 | NPC248041 |
Intermediate Similarity | 0.8042 | NPC283219 |
Intermediate Similarity | 0.799 | NPC162860 |
Intermediate Similarity | 0.799 | NPC100321 |
Intermediate Similarity | 0.7989 | NPC59269 |
Intermediate Similarity | 0.7989 | NPC151939 |
Intermediate Similarity | 0.7957 | NPC201700 |
Intermediate Similarity | 0.7957 | NPC78020 |
Intermediate Similarity | 0.795 | NPC249150 |
Intermediate Similarity | 0.795 | NPC79129 |
Intermediate Similarity | 0.795 | NPC49196 |
Intermediate Similarity | 0.795 | NPC313985 |
Intermediate Similarity | 0.795 | NPC195461 |
Intermediate Similarity | 0.795 | NPC81654 |
Intermediate Similarity | 0.794 | NPC473640 |
Intermediate Similarity | 0.7935 | NPC282231 |
Intermediate Similarity | 0.7934 | NPC24370 |
Intermediate Similarity | 0.7934 | NPC319232 |
Intermediate Similarity | 0.7925 | NPC64216 |
Intermediate Similarity | 0.7923 | NPC54744 |
Intermediate Similarity | 0.7903 | NPC54988 |
Intermediate Similarity | 0.7895 | NPC145885 |
Intermediate Similarity | 0.7895 | NPC84827 |
Intermediate Similarity | 0.7895 | NPC14113 |
Intermediate Similarity | 0.7892 | NPC194640 |
Intermediate Similarity | 0.7892 | NPC54420 |
Intermediate Similarity | 0.7887 | NPC235885 |
Intermediate Similarity | 0.7884 | NPC469938 |
Intermediate Similarity | 0.788 | NPC279918 |
Intermediate Similarity | 0.7869 | NPC469762 |
Intermediate Similarity | 0.7865 | NPC71037 |
Intermediate Similarity | 0.7857 | NPC477714 |
Intermediate Similarity | 0.7857 | NPC75540 |
Intermediate Similarity | 0.7857 | NPC212376 |
Intermediate Similarity | 0.7857 | NPC80597 |
Intermediate Similarity | 0.7857 | NPC70922 |
Intermediate Similarity | 0.7857 | NPC211572 |
Intermediate Similarity | 0.7857 | NPC95783 |
Intermediate Similarity | 0.785 | NPC171317 |
Intermediate Similarity | 0.785 | NPC50503 |
Intermediate Similarity | 0.785 | NPC472762 |
Intermediate Similarity | 0.7847 | NPC204491 |
Intermediate Similarity | 0.7847 | NPC203614 |
Intermediate Similarity | 0.7835 | NPC280290 |
Intermediate Similarity | 0.783 | NPC473317 |
Intermediate Similarity | 0.7824 | NPC469358 |
Intermediate Similarity | 0.7816 | NPC107077 |
Intermediate Similarity | 0.7816 | NPC223791 |
Intermediate Similarity | 0.7814 | NPC469785 |
Intermediate Similarity | 0.781 | NPC477715 |
Intermediate Similarity | 0.7804 | NPC125597 |
Intermediate Similarity | 0.7802 | NPC259644 |
Intermediate Similarity | 0.7802 | NPC73952 |
Intermediate Similarity | 0.7802 | NPC469763 |
Intermediate Similarity | 0.7802 | NPC469760 |
Intermediate Similarity | 0.7802 | NPC469786 |
Intermediate Similarity | 0.7802 | NPC469765 |
Intermediate Similarity | 0.7802 | NPC25008 |
Intermediate Similarity | 0.7796 | NPC40779 |
Intermediate Similarity | 0.7795 | NPC315555 |
Intermediate Similarity | 0.7794 | NPC473376 |
Intermediate Similarity | 0.7788 | NPC110602 |
Intermediate Similarity | 0.7788 | NPC31385 |
Intermediate Similarity | 0.7788 | NPC75726 |
Intermediate Similarity | 0.7772 | NPC233936 |
Intermediate Similarity | 0.776 | NPC55772 |
Intermediate Similarity | 0.7751 | NPC229348 |
Intermediate Similarity | 0.7746 | NPC2395 |
Intermediate Similarity | 0.774 | NPC320968 |
Intermediate Similarity | 0.7738 | NPC478029 |
Intermediate Similarity | 0.7727 | NPC478028 |
Intermediate Similarity | 0.7717 | NPC323752 |
Intermediate Similarity | 0.7704 | NPC474707 |
Intermediate Similarity | 0.7703 | NPC87856 |
Intermediate Similarity | 0.7703 | NPC151976 |
Intermediate Similarity | 0.7703 | NPC207020 |
Intermediate Similarity | 0.7696 | NPC191382 |
Intermediate Similarity | 0.7696 | NPC56109 |
Intermediate Similarity | 0.7692 | NPC165495 |
Intermediate Similarity | 0.7681 | NPC314957 |
Intermediate Similarity | 0.7678 | NPC132211 |
Intermediate Similarity | 0.7674 | NPC266192 |
Intermediate Similarity | 0.7667 | NPC267965 |
Intermediate Similarity | 0.7665 | NPC317030 |
Intermediate Similarity | 0.7662 | NPC11445 |
Intermediate Similarity | 0.7661 | NPC326363 |
Intermediate Similarity | 0.7653 | NPC15102 |
Intermediate Similarity | 0.765 | NPC474177 |
Intermediate Similarity | 0.7641 | NPC163055 |
Intermediate Similarity | 0.7638 | NPC473763 |
Intermediate Similarity | 0.7638 | NPC117244 |
Intermediate Similarity | 0.7628 | NPC155444 |
Intermediate Similarity | 0.7626 | NPC175474 |
Intermediate Similarity | 0.7626 | NPC65215 |
Intermediate Similarity | 0.7626 | NPC173028 |
Intermediate Similarity | 0.7624 | NPC227582 |
Intermediate Similarity | 0.7624 | NPC156704 |
Intermediate Similarity | 0.7617 | NPC111275 |
Intermediate Similarity | 0.7617 | NPC68354 |
Intermediate Similarity | 0.7617 | NPC248454 |
Intermediate Similarity | 0.7614 | NPC62749 |
Intermediate Similarity | 0.7612 | NPC157828 |
Intermediate Similarity | 0.7612 | NPC181502 |
Intermediate Similarity | 0.7612 | NPC85066 |
Intermediate Similarity | 0.7612 | NPC195239 |
Intermediate Similarity | 0.7608 | NPC234999 |
Intermediate Similarity | 0.7604 | NPC267926 |
Intermediate Similarity | 0.7602 | NPC228835 |
Intermediate Similarity | 0.7598 | NPC252338 |
Intermediate Similarity | 0.7598 | NPC470497 |
Intermediate Similarity | 0.7596 | NPC258062 |
Intermediate Similarity | 0.7596 | NPC127677 |
Intermediate Similarity | 0.7593 | NPC147446 |
Intermediate Similarity | 0.7586 | NPC470499 |
Intermediate Similarity | 0.7577 | NPC219336 |
Intermediate Similarity | 0.7576 | NPC204565 |
Intermediate Similarity | 0.7573 | NPC98715 |
Intermediate Similarity | 0.7569 | NPC57690 |
Intermediate Similarity | 0.7563 | NPC163421 |
Intermediate Similarity | 0.7563 | NPC188387 |
Intermediate Similarity | 0.7561 | NPC300183 |
Intermediate Similarity | 0.756 | NPC271862 |
Intermediate Similarity | 0.7558 | NPC141428 |
Intermediate Similarity | 0.7551 | NPC139291 |
Intermediate Similarity | 0.7551 | NPC472108 |
Intermediate Similarity | 0.755 | NPC243716 |
Intermediate Similarity | 0.7549 | NPC74413 |
Intermediate Similarity | 0.7548 | NPC225821 |
Intermediate Similarity | 0.7548 | NPC46225 |
Intermediate Similarity | 0.754 | NPC230869 |
Intermediate Similarity | 0.7538 | NPC469896 |
Intermediate Similarity | 0.7537 | NPC262898 |
Intermediate Similarity | 0.7536 | NPC475778 |
Intermediate Similarity | 0.7526 | NPC183662 |
Intermediate Similarity | 0.7526 | NPC217372 |
Intermediate Similarity | 0.7526 | NPC15573 |
Intermediate Similarity | 0.7525 | NPC133366 |
Intermediate Similarity | 0.7523 | NPC325976 |
Intermediate Similarity | 0.7513 | NPC329688 |
Intermediate Similarity | 0.7513 | NPC37423 |
Intermediate Similarity | 0.7513 | NPC189812 |
Intermediate Similarity | 0.7513 | NPC275305 |
Intermediate Similarity | 0.7512 | NPC251936 |
Intermediate Similarity | 0.75 | NPC265576 |
Intermediate Similarity | 0.75 | NPC469501 |
Intermediate Similarity | 0.75 | NPC52557 |
Intermediate Similarity | 0.75 | NPC206967 |
Intermediate Similarity | 0.75 | NPC469470 |
Intermediate Similarity | 0.7488 | NPC179701 |
Intermediate Similarity | 0.7487 | NPC17059 |
Intermediate Similarity | 0.7477 | NPC70155 |
Intermediate Similarity | 0.7473 | NPC314372 |
Intermediate Similarity | 0.7466 | NPC290529 |
Intermediate Similarity | 0.7464 | NPC477065 |
Intermediate Similarity | 0.7462 | NPC472110 |
Intermediate Similarity | 0.7462 | NPC472109 |
Intermediate Similarity | 0.7461 | NPC472123 |
Intermediate Similarity | 0.7453 | NPC153980 |
Intermediate Similarity | 0.7453 | NPC6865 |
Intermediate Similarity | 0.7451 | NPC229332 |
Intermediate Similarity | 0.7448 | NPC194411 |
Intermediate Similarity | 0.7442 | NPC82070 |
Intermediate Similarity | 0.744 | NPC260900 |
Intermediate Similarity | 0.7433 | NPC285469 |
Intermediate Similarity | 0.7432 | NPC89987 |
Intermediate Similarity | 0.7431 | NPC475271 |
Intermediate Similarity | 0.743 | NPC471192 |
Intermediate Similarity | 0.743 | NPC476114 |
Intermediate Similarity | 0.743 | NPC74969 |
Intermediate Similarity | 0.7426 | NPC47190 |
Intermediate Similarity | 0.7418 | NPC234078 |
Intermediate Similarity | 0.7418 | NPC475602 |
TTD   | DNC012540; DNC012273 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 108186; 108187 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 614.31 |
ALogP   | -1.1467 |
MLogP   | 4.21 |
XLogP   | 7.612 |
HDA   | 10 |
HBD   | 5 |
Rotatable Bonds   | 18 |
TPSA   | 160.09 |
RO5 Violation   | 2 |