Drug ID:   | NPD8110 |
Drug Name:   | |
Molecular Formula:   | C38H48N8O7S |
Canonical SMILES:   | CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H]2CN=C(C[C@@H](N=C1O)C(=N[C@H](Cc1c[nH]c3c1cccc3)C(=N[C@H](C(=N2)O)Cc1ccccc1)O)O)O |
Standard InCHI:   | InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29+,30+,31+/m0/s1 |
Standard InCHIKey:   | CFDNUNSOUUFTQO-JYMVZIKVSA-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 | 0.9281 | NPC314603 |
High Similarity | 0.9042 | NPC160105 |
High Similarity | 0.9006 | NPC248454 |
High Similarity | 0.8817 | NPC474561 |
High Similarity | 0.8817 | NPC49954 |
High Similarity | 0.88 | NPC163055 |
High Similarity | 0.8765 | NPC63751 |
High Similarity | 0.8684 | NPC110602 |
High Similarity | 0.8684 | NPC31385 |
High Similarity | 0.8684 | NPC75726 |
High Similarity | 0.8639 | NPC282231 |
High Similarity | 0.8617 | NPC323927 |
High Similarity | 0.858 | NPC279918 |
High Similarity | 0.8571 | NPC59269 |
High Similarity | 0.8563 | NPC211572 |
High Similarity | 0.8563 | NPC212376 |
High Similarity | 0.8563 | NPC70922 |
High Similarity | 0.8563 | NPC75540 |
High Similarity | 0.8563 | NPC80597 |
High Similarity | 0.8503 | NPC469786 |
High Similarity | 0.8503 | NPC469765 |
High Similarity | 0.8503 | NPC259644 |
High Similarity | 0.8503 | NPC25008 |
High Similarity | 0.8503 | NPC73952 |
High Similarity | 0.8503 | NPC469760 |
High Similarity | 0.8503 | NPC469763 |
Intermediate Similarity | 0.848 | NPC194640 |
Intermediate Similarity | 0.8382 | NPC54988 |
Intermediate Similarity | 0.8353 | NPC469762 |
Intermediate Similarity | 0.8352 | NPC213629 |
Intermediate Similarity | 0.8343 | NPC94752 |
Intermediate Similarity | 0.8333 | NPC201700 |
Intermediate Similarity | 0.8333 | NPC216713 |
Intermediate Similarity | 0.8294 | NPC469785 |
Intermediate Similarity | 0.8289 | NPC473640 |
Intermediate Similarity | 0.8266 | NPC311276 |
Intermediate Similarity | 0.8222 | NPC233936 |
Intermediate Similarity | 0.8211 | NPC155143 |
Intermediate Similarity | 0.8211 | NPC476874 |
Intermediate Similarity | 0.8191 | NPC171317 |
Intermediate Similarity | 0.8187 | NPC15102 |
Intermediate Similarity | 0.8158 | NPC475506 |
Intermediate Similarity | 0.8155 | NPC471957 |
Intermediate Similarity | 0.8152 | NPC321708 |
Intermediate Similarity | 0.8148 | NPC100321 |
Intermediate Similarity | 0.8144 | NPC314372 |
Intermediate Similarity | 0.8115 | NPC193761 |
Intermediate Similarity | 0.8112 | NPC75634 |
Intermediate Similarity | 0.8101 | NPC267885 |
Intermediate Similarity | 0.8081 | NPC285469 |
Intermediate Similarity | 0.8059 | NPC24678 |
Intermediate Similarity | 0.8059 | NPC105818 |
Intermediate Similarity | 0.8057 | NPC40779 |
Intermediate Similarity | 0.8053 | NPC293917 |
Intermediate Similarity | 0.8045 | NPC203468 |
Intermediate Similarity | 0.8045 | NPC149155 |
Intermediate Similarity | 0.8045 | NPC110500 |
Intermediate Similarity | 0.8043 | NPC474707 |
Intermediate Similarity | 0.8043 | NPC235684 |
Intermediate Similarity | 0.8042 | NPC272483 |
Intermediate Similarity | 0.8041 | NPC54420 |
Intermediate Similarity | 0.8024 | NPC190296 |
Intermediate Similarity | 0.8012 | NPC470823 |
Intermediate Similarity | 0.8011 | NPC248041 |
Intermediate Similarity | 0.8011 | NPC283219 |
Intermediate Similarity | 0.8011 | NPC95783 |
Intermediate Similarity | 0.8011 | NPC213468 |
Intermediate Similarity | 0.8011 | NPC126709 |
Intermediate Similarity | 0.8 | NPC317030 |
Intermediate Similarity | 0.7989 | NPC230869 |
Intermediate Similarity | 0.7978 | NPC194411 |
Intermediate Similarity | 0.7967 | NPC300688 |
Intermediate Similarity | 0.7964 | NPC469766 |
Intermediate Similarity | 0.7959 | NPC162860 |
Intermediate Similarity | 0.7957 | NPC173028 |
Intermediate Similarity | 0.7957 | NPC65215 |
Intermediate Similarity | 0.7956 | NPC68354 |
Intermediate Similarity | 0.7956 | NPC151939 |
Intermediate Similarity | 0.7944 | NPC469938 |
Intermediate Similarity | 0.7943 | NPC131718 |
Intermediate Similarity | 0.7935 | NPC165495 |
Intermediate Similarity | 0.7921 | NPC78020 |
Intermediate Similarity | 0.7904 | NPC469784 |
Intermediate Similarity | 0.7904 | NPC469768 |
Intermediate Similarity | 0.7904 | NPC469779 |
Intermediate Similarity | 0.7904 | NPC469767 |
Intermediate Similarity | 0.7904 | NPC469780 |
Intermediate Similarity | 0.7904 | NPC469783 |
Intermediate Similarity | 0.7904 | NPC469761 |
Intermediate Similarity | 0.7903 | NPC204565 |
Intermediate Similarity | 0.7898 | NPC16667 |
Intermediate Similarity | 0.7892 | NPC280290 |
Intermediate Similarity | 0.7886 | NPC135141 |
Intermediate Similarity | 0.7886 | NPC92796 |
Intermediate Similarity | 0.7868 | NPC478158 |
Intermediate Similarity | 0.7868 | NPC223791 |
Intermediate Similarity | 0.7868 | NPC107077 |
Intermediate Similarity | 0.7861 | NPC200214 |
Intermediate Similarity | 0.7857 | NPC84827 |
Intermediate Similarity | 0.7857 | NPC145885 |
Intermediate Similarity | 0.7857 | NPC14113 |
Intermediate Similarity | 0.7849 | NPC53947 |
Intermediate Similarity | 0.7845 | NPC37423 |
Intermediate Similarity | 0.7845 | NPC275305 |
Intermediate Similarity | 0.7838 | NPC228835 |
Intermediate Similarity | 0.7831 | NPC473342 |
Intermediate Similarity | 0.7831 | NPC477167 |
Intermediate Similarity | 0.7824 | NPC159856 |
Intermediate Similarity | 0.7817 | NPC314957 |
Intermediate Similarity | 0.7816 | NPC207726 |
Intermediate Similarity | 0.779 | NPC472123 |
Intermediate Similarity | 0.7789 | NPC474177 |
Intermediate Similarity | 0.7784 | NPC67056 |
Intermediate Similarity | 0.7778 | NPC280548 |
Intermediate Similarity | 0.7773 | NPC478028 |
Intermediate Similarity | 0.776 | NPC229332 |
Intermediate Similarity | 0.7755 | NPC473376 |
Intermediate Similarity | 0.7753 | NPC102423 |
Intermediate Similarity | 0.7749 | NPC133366 |
Intermediate Similarity | 0.7749 | NPC294693 |
Intermediate Similarity | 0.7742 | NPC472294 |
Intermediate Similarity | 0.7738 | NPC73767 |
Intermediate Similarity | 0.7737 | NPC99666 |
Intermediate Similarity | 0.7734 | NPC281049 |
Intermediate Similarity | 0.7732 | NPC470497 |
Intermediate Similarity | 0.7725 | NPC84911 |
Intermediate Similarity | 0.772 | NPC265576 |
Intermediate Similarity | 0.772 | NPC470499 |
Intermediate Similarity | 0.7717 | NPC215795 |
Intermediate Similarity | 0.7717 | NPC176199 |
Intermediate Similarity | 0.7713 | NPC17059 |
Intermediate Similarity | 0.7708 | NPC11445 |
Intermediate Similarity | 0.7701 | NPC188387 |
Intermediate Similarity | 0.7701 | NPC163421 |
Intermediate Similarity | 0.77 | NPC478029 |
Intermediate Similarity | 0.77 | NPC320968 |
Intermediate Similarity | 0.7692 | NPC313791 |
Intermediate Similarity | 0.7688 | NPC48938 |
Intermediate Similarity | 0.7684 | NPC117244 |
Intermediate Similarity | 0.7684 | NPC473763 |
Intermediate Similarity | 0.7674 | NPC288838 |
Intermediate Similarity | 0.7673 | NPC478157 |
Intermediate Similarity | 0.7668 | NPC227582 |
Intermediate Similarity | 0.7665 | NPC29886 |
Intermediate Similarity | 0.7665 | NPC261195 |
Intermediate Similarity | 0.7665 | NPC96102 |
Intermediate Similarity | 0.7656 | NPC195239 |
Intermediate Similarity | 0.7656 | NPC157828 |
Intermediate Similarity | 0.765 | NPC329688 |
Intermediate Similarity | 0.765 | NPC189812 |
Intermediate Similarity | 0.7647 | NPC477714 |
Intermediate Similarity | 0.7641 | NPC106771 |
Intermediate Similarity | 0.7641 | NPC303820 |
Intermediate Similarity | 0.7641 | NPC252338 |
Intermediate Similarity | 0.7641 | NPC205254 |
Intermediate Similarity | 0.7641 | NPC23420 |
Intermediate Similarity | 0.7637 | NPC470498 |
Intermediate Similarity | 0.7633 | NPC110126 |
Intermediate Similarity | 0.7627 | NPC129721 |
Intermediate Similarity | 0.7624 | NPC317430 |
Intermediate Similarity | 0.7622 | NPC11126 |
Intermediate Similarity | 0.7622 | NPC55772 |
Intermediate Similarity | 0.7619 | NPC105127 |
Intermediate Similarity | 0.7611 | NPC470508 |
Intermediate Similarity | 0.7606 | NPC314002 |
Intermediate Similarity | 0.7602 | NPC94211 |
Intermediate Similarity | 0.7602 | NPC475935 |
Intermediate Similarity | 0.7602 | NPC52909 |
Intermediate Similarity | 0.7594 | NPC139291 |
Intermediate Similarity | 0.7594 | NPC472108 |
Intermediate Similarity | 0.7586 | NPC321911 |
Intermediate Similarity | 0.7586 | NPC37548 |
Intermediate Similarity | 0.7584 | NPC206819 |
Intermediate Similarity | 0.7584 | NPC41257 |
Intermediate Similarity | 0.7584 | NPC56765 |
Intermediate Similarity | 0.7584 | NPC318065 |
Intermediate Similarity | 0.7568 | NPC111275 |
Intermediate Similarity | 0.7566 | NPC62749 |
Intermediate Similarity | 0.7566 | NPC171171 |
Intermediate Similarity | 0.7557 | NPC325903 |
Intermediate Similarity | 0.7557 | NPC153400 |
Intermediate Similarity | 0.7553 | NPC204717 |
Intermediate Similarity | 0.7552 | NPC477166 |
Intermediate Similarity | 0.7552 | NPC304187 |
Intermediate Similarity | 0.7548 | NPC64216 |
Intermediate Similarity | 0.754 | NPC71037 |
Intermediate Similarity | 0.7538 | NPC475288 |
Intermediate Similarity | 0.7536 | NPC473317 |
Intermediate Similarity | 0.7536 | NPC326363 |
Intermediate Similarity | 0.7529 | NPC469811 |
Intermediate Similarity | 0.7529 | NPC201380 |
Intermediate Similarity | 0.7529 | NPC179787 |
Intermediate Similarity | 0.7528 | NPC286427 |
Intermediate Similarity | 0.7528 | NPC216643 |
Intermediate Similarity | 0.7527 | NPC219336 |
Intermediate Similarity | 0.7526 | NPC46580 |
Intermediate Similarity | 0.7512 | NPC477715 |
Intermediate Similarity | 0.7512 | NPC477114 |
Intermediate Similarity | 0.7512 | NPC79386 |
Intermediate Similarity | 0.75 | NPC473362 |
Molecular Weight   | 760.34 |
ALogP   | -0.7422 |
MLogP   | 3.88 |
XLogP   | 5.495 |
HDA   | 15 |
HBD   | 8 |
Rotatable Bonds   | 19 |
TPSA   | 269.22 |
RO5 Violation   | 3 |