Drug ID:   | NPD8458 |
Drug Name:   | |
Molecular Formula:   | C46H56N12O6 |
Canonical SMILES:   | NCCCCC(C(=N)O)N=C(C(N=C(C(Cc1c[nH]c2c1cccc2)N=C(C(N=C(C(Cc1c[nH]c2c1cccc2)N=C(C(Cc1cnc[nH]1)N)O)O)C)O)O)Cc1ccccc1)O |
Standard InCHI:   | InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64) |
Standard InCHIKey:   | WZHKXNSOCOQYQX-UHFFFAOYSA-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 | 0.8708 | NPC69843 |
Intermediate Similarity | 0.8293 | NPC54981 |
Intermediate Similarity | 0.8213 | NPC282247 |
Intermediate Similarity | 0.8211 | NPC59269 |
Intermediate Similarity | 0.8146 | NPC71238 |
Intermediate Similarity | 0.8144 | NPC15102 |
Intermediate Similarity | 0.7958 | NPC314603 |
Intermediate Similarity | 0.7937 | NPC160105 |
Intermediate Similarity | 0.7895 | NPC63751 |
Intermediate Similarity | 0.7882 | NPC171317 |
Intermediate Similarity | 0.787 | NPC130570 |
Intermediate Similarity | 0.7857 | NPC320968 |
Intermediate Similarity | 0.7826 | NPC473376 |
Intermediate Similarity | 0.7816 | NPC193761 |
Intermediate Similarity | 0.7804 | NPC477714 |
Intermediate Similarity | 0.7757 | NPC267811 |
Intermediate Similarity | 0.7757 | NPC238945 |
Intermediate Similarity | 0.7757 | NPC477715 |
Intermediate Similarity | 0.7751 | NPC54420 |
Intermediate Similarity | 0.775 | NPC213629 |
Intermediate Similarity | 0.775 | NPC321708 |
Intermediate Similarity | 0.7749 | NPC474561 |
Intermediate Similarity | 0.7749 | NPC49954 |
Intermediate Similarity | 0.7743 | NPC171393 |
Intermediate Similarity | 0.7743 | NPC295452 |
Intermediate Similarity | 0.7727 | NPC156003 |
Intermediate Similarity | 0.7684 | NPC282231 |
Intermediate Similarity | 0.7684 | NPC470203 |
Intermediate Similarity | 0.7678 | NPC162860 |
Intermediate Similarity | 0.7674 | NPC477114 |
Intermediate Similarity | 0.767 | NPC100321 |
Intermediate Similarity | 0.7665 | NPC39092 |
Intermediate Similarity | 0.7653 | NPC31385 |
Intermediate Similarity | 0.7653 | NPC75726 |
Intermediate Similarity | 0.7653 | NPC75634 |
Intermediate Similarity | 0.7653 | NPC110602 |
Intermediate Similarity | 0.7635 | NPC477167 |
Intermediate Similarity | 0.7635 | NPC473342 |
Intermediate Similarity | 0.7633 | NPC23420 |
Intermediate Similarity | 0.7633 | NPC106771 |
Intermediate Similarity | 0.7633 | NPC205254 |
Intermediate Similarity | 0.7633 | NPC303820 |
Intermediate Similarity | 0.7632 | NPC470204 |
Intermediate Similarity | 0.7632 | NPC279918 |
Intermediate Similarity | 0.763 | NPC116555 |
Intermediate Similarity | 0.7621 | NPC473640 |
Intermediate Similarity | 0.7619 | NPC216643 |
Intermediate Similarity | 0.7606 | NPC211572 |
Intermediate Similarity | 0.7606 | NPC80597 |
Intermediate Similarity | 0.7606 | NPC70922 |
Intermediate Similarity | 0.7606 | NPC212376 |
Intermediate Similarity | 0.7606 | NPC75540 |
Intermediate Similarity | 0.7596 | NPC52909 |
Intermediate Similarity | 0.7596 | NPC475935 |
Intermediate Similarity | 0.7596 | NPC94211 |
Intermediate Similarity | 0.7583 | NPC473362 |
Intermediate Similarity | 0.7583 | NPC166492 |
Intermediate Similarity | 0.7553 | NPC469765 |
Intermediate Similarity | 0.7553 | NPC469763 |
Intermediate Similarity | 0.7553 | NPC73952 |
Intermediate Similarity | 0.7553 | NPC469760 |
Intermediate Similarity | 0.7553 | NPC469786 |
Intermediate Similarity | 0.7553 | NPC25008 |
Intermediate Similarity | 0.7553 | NPC259644 |
Intermediate Similarity | 0.7552 | NPC317105 |
Intermediate Similarity | 0.7552 | NPC194640 |
Intermediate Similarity | 0.7547 | NPC314957 |
Intermediate Similarity | 0.754 | NPC477633 |
Intermediate Similarity | 0.7536 | NPC265576 |
Intermediate Similarity | 0.7535 | NPC54744 |
Intermediate Similarity | 0.7512 | NPC223791 |
Intermediate Similarity | 0.7512 | NPC107077 |
Intermediate Similarity | 0.7512 | NPC475506 |
Intermediate Similarity | 0.75 | NPC478157 |
Intermediate Similarity | 0.75 | NPC293917 |
Intermediate Similarity | 0.75 | NPC63109 |
Intermediate Similarity | 0.7488 | NPC471603 |
Intermediate Similarity | 0.7487 | NPC135141 |
Intermediate Similarity | 0.7487 | NPC92796 |
Intermediate Similarity | 0.7476 | NPC155143 |
Intermediate Similarity | 0.7475 | NPC94752 |
Intermediate Similarity | 0.7474 | NPC54988 |
Intermediate Similarity | 0.7455 | NPC471506 |
Intermediate Similarity | 0.7454 | NPC473757 |
Intermediate Similarity | 0.7448 | NPC122141 |
Intermediate Similarity | 0.7435 | NPC469762 |
Intermediate Similarity | 0.743 | NPC478158 |
Intermediate Similarity | 0.7424 | NPC280852 |
Intermediate Similarity | 0.7419 | NPC250835 |
Intermediate Similarity | 0.7418 | NPC323927 |
Intermediate Similarity | 0.7407 | NPC6865 |
Intermediate Similarity | 0.7407 | NPC153980 |
Intermediate Similarity | 0.7406 | NPC475070 |
Intermediate Similarity | 0.7404 | NPC227582 |
Intermediate Similarity | 0.7401 | NPC325976 |
Intermediate Similarity | 0.74 | NPC16659 |
Intermediate Similarity | 0.7395 | NPC74619 |
Intermediate Similarity | 0.7393 | NPC476874 |
Intermediate Similarity | 0.7387 | NPC248454 |
Intermediate Similarity | 0.7385 | NPC472027 |
Intermediate Similarity | 0.7385 | NPC49217 |
Intermediate Similarity | 0.7382 | NPC469785 |
Intermediate Similarity | 0.7381 | NPC252338 |
Intermediate Similarity | 0.7379 | NPC477166 |
Intermediate Similarity | 0.7379 | NPC304187 |
Intermediate Similarity | 0.7376 | NPC472294 |
Intermediate Similarity | 0.7374 | NPC317054 |
Intermediate Similarity | 0.7371 | NPC311276 |
Intermediate Similarity | 0.7371 | NPC475288 |
Intermediate Similarity | 0.7368 | NPC478028 |
Intermediate Similarity | 0.7368 | NPC325903 |
Intermediate Similarity | 0.7363 | NPC233936 |
Intermediate Similarity | 0.7361 | NPC72956 |
Intermediate Similarity | 0.7354 | NPC53947 |
Intermediate Similarity | 0.7352 | NPC476041 |
Intermediate Similarity | 0.7352 | NPC304926 |
Intermediate Similarity | 0.735 | NPC265710 |
Intermediate Similarity | 0.7348 | NPC477861 |
Intermediate Similarity | 0.7347 | NPC201700 |
Intermediate Similarity | 0.7318 | NPC473310 |
Intermediate Similarity | 0.7313 | NPC267078 |
Intermediate Similarity | 0.7313 | NPC935 |
Intermediate Similarity | 0.7309 | NPC64216 |
Intermediate Similarity | 0.7304 | NPC62749 |
Intermediate Similarity | 0.7304 | NPC478029 |
Intermediate Similarity | 0.73 | NPC473380 |
Intermediate Similarity | 0.73 | NPC240088 |
Intermediate Similarity | 0.7297 | NPC473317 |
Intermediate Similarity | 0.7287 | NPC288838 |
Intermediate Similarity | 0.7281 | NPC474357 |
Intermediate Similarity | 0.7269 | NPC474877 |
Intermediate Similarity | 0.7269 | NPC475969 |
Intermediate Similarity | 0.7269 | NPC475859 |
Intermediate Similarity | 0.7269 | NPC470323 |
Intermediate Similarity | 0.7268 | NPC17059 |
Intermediate Similarity | 0.7255 | NPC188387 |
Intermediate Similarity | 0.7255 | NPC163421 |
Intermediate Similarity | 0.7253 | NPC477109 |
Intermediate Similarity | 0.7253 | NPC477108 |
Intermediate Similarity | 0.7253 | NPC477107 |
Intermediate Similarity | 0.725 | NPC267885 |
Intermediate Similarity | 0.7248 | NPC471193 |
Intermediate Similarity | 0.7248 | NPC471194 |
Intermediate Similarity | 0.7241 | NPC48938 |
Intermediate Similarity | 0.7241 | NPC163055 |
Intermediate Similarity | 0.7237 | NPC89987 |
Intermediate Similarity | 0.7234 | NPC314372 |
Intermediate Similarity | 0.7231 | NPC225018 |
Intermediate Similarity | 0.7228 | NPC300688 |
Intermediate Similarity | 0.7227 | NPC471192 |
Intermediate Similarity | 0.7225 | NPC477176 |
Intermediate Similarity | 0.7225 | NPC326363 |
Intermediate Similarity | 0.7225 | NPC477175 |
Intermediate Similarity | 0.7225 | NPC470730 |
Intermediate Similarity | 0.7225 | NPC470729 |
Intermediate Similarity | 0.722 | NPC235684 |
Intermediate Similarity | 0.722 | NPC474707 |
Intermediate Similarity | 0.7216 | NPC230869 |
Intermediate Similarity | 0.7212 | NPC324149 |
Intermediate Similarity | 0.7211 | NPC321911 |
Intermediate Similarity | 0.721 | NPC17487 |
Intermediate Similarity | 0.721 | NPC201831 |
Intermediate Similarity | 0.7206 | NPC165495 |
Intermediate Similarity | 0.7205 | NPC63279 |
Intermediate Similarity | 0.7204 | NPC131887 |
Intermediate Similarity | 0.7203 | NPC471564 |
Intermediate Similarity | 0.7202 | NPC82370 |
Intermediate Similarity | 0.7202 | NPC285469 |
Intermediate Similarity | 0.72 | NPC125597 |
Intermediate Similarity | 0.72 | NPC149155 |
Intermediate Similarity | 0.72 | NPC110500 |
Intermediate Similarity | 0.72 | NPC203468 |
Intermediate Similarity | 0.7194 | NPC40779 |
Intermediate Similarity | 0.7193 | NPC477177 |
Intermediate Similarity | 0.7192 | NPC307191 |
Intermediate Similarity | 0.7184 | NPC317030 |
Intermediate Similarity | 0.7183 | NPC469308 |
Intermediate Similarity | 0.7178 | NPC248041 |
Intermediate Similarity | 0.7178 | NPC126709 |
Intermediate Similarity | 0.7178 | NPC283219 |
Intermediate Similarity | 0.7174 | NPC297642 |
Intermediate Similarity | 0.7173 | NPC105818 |
Intermediate Similarity | 0.7173 | NPC24678 |
Intermediate Similarity | 0.7171 | NPC99939 |
Intermediate Similarity | 0.7171 | NPC308931 |
Intermediate Similarity | 0.717 | NPC74413 |
Intermediate Similarity | 0.7168 | NPC909 |
Intermediate Similarity | 0.7168 | NPC475338 |
Intermediate Similarity | 0.7162 | NPC165743 |
Intermediate Similarity | 0.7162 | NPC281049 |
Intermediate Similarity | 0.7158 | NPC469811 |
Intermediate Similarity | 0.7158 | NPC179787 |
Intermediate Similarity | 0.7158 | NPC201380 |
Intermediate Similarity | 0.7156 | NPC475422 |
Intermediate Similarity | 0.7156 | NPC5145 |
Intermediate Similarity | 0.715 | NPC173028 |
Intermediate Similarity | 0.715 | NPC476073 |
Intermediate Similarity | 0.715 | NPC65215 |
Intermediate Similarity | 0.7143 | NPC195314 |
Intermediate Similarity | 0.7143 | NPC87755 |
Molecular Weight   | 872.44 |
ALogP   | -4.5515 |
MLogP   | 4.54 |
XLogP   | 5.696 |
HDA   | 18 |
HBD   | 12 |
Rotatable Bonds   | 32 |
TPSA   | 319.33 |
RO5 Violation   | 4 |