Drug ID:   | NPD7000 |
Drug Name:   | |
Molecular Formula:   | C28H28N4O2 |
Canonical SMILES:   | CN(C[C@H]1CCn2c(C1)c(C1=C(C(=NC1=O)O)c1cn(c3c1cccc3)C)c1c2cccc1)C |
Standard InCHI:   | InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1 |
Standard InCHIKey:   | FXGHOAZJQNLNFD-KRWDZBQOSA-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 | 0.9076 | NPC131887 |
Intermediate Similarity | 0.849 | NPC476073 |
Intermediate Similarity | 0.8377 | NPC67288 |
Intermediate Similarity | 0.8325 | NPC227582 |
Intermediate Similarity | 0.8306 | NPC248462 |
Intermediate Similarity | 0.8267 | NPC264285 |
Intermediate Similarity | 0.8251 | NPC64436 |
Intermediate Similarity | 0.8196 | NPC252338 |
Intermediate Similarity | 0.8112 | NPC57398 |
Intermediate Similarity | 0.8107 | NPC16352 |
Intermediate Similarity | 0.8093 | NPC474916 |
Intermediate Similarity | 0.797 | NPC82370 |
Intermediate Similarity | 0.7959 | NPC74413 |
Intermediate Similarity | 0.7958 | NPC321708 |
Intermediate Similarity | 0.7929 | NPC260900 |
Intermediate Similarity | 0.7861 | NPC111275 |
Intermediate Similarity | 0.7853 | NPC478077 |
Intermediate Similarity | 0.7853 | NPC62749 |
Intermediate Similarity | 0.7839 | NPC328318 |
Intermediate Similarity | 0.7839 | NPC328596 |
Intermediate Similarity | 0.7831 | NPC113626 |
Intermediate Similarity | 0.781 | NPC229893 |
Intermediate Similarity | 0.7789 | NPC300183 |
Intermediate Similarity | 0.7784 | NPC117244 |
Intermediate Similarity | 0.7784 | NPC473763 |
Intermediate Similarity | 0.7778 | NPC15840 |
Intermediate Similarity | 0.7778 | NPC472285 |
Intermediate Similarity | 0.7773 | NPC476818 |
Intermediate Similarity | 0.7772 | NPC56233 |
Intermediate Similarity | 0.7749 | NPC472119 |
Intermediate Similarity | 0.7735 | NPC129721 |
Intermediate Similarity | 0.7723 | NPC317373 |
Intermediate Similarity | 0.7718 | NPC282247 |
Intermediate Similarity | 0.7708 | NPC99939 |
Intermediate Similarity | 0.7708 | NPC308931 |
Intermediate Similarity | 0.7708 | NPC15102 |
Intermediate Similarity | 0.7696 | NPC159125 |
Intermediate Similarity | 0.7685 | NPC54420 |
Intermediate Similarity | 0.7681 | NPC474412 |
Intermediate Similarity | 0.7673 | NPC327592 |
Intermediate Similarity | 0.7672 | NPC234987 |
Intermediate Similarity | 0.7672 | NPC59269 |
Intermediate Similarity | 0.7667 | NPC276657 |
Intermediate Similarity | 0.7662 | NPC211813 |
Intermediate Similarity | 0.7661 | NPC285343 |
Intermediate Similarity | 0.766 | NPC469938 |
Intermediate Similarity | 0.7656 | NPC473310 |
Intermediate Similarity | 0.7644 | NPC36405 |
Intermediate Similarity | 0.7633 | NPC31700 |
Intermediate Similarity | 0.7629 | NPC17059 |
Intermediate Similarity | 0.7624 | NPC98715 |
Intermediate Similarity | 0.7624 | NPC200836 |
Intermediate Similarity | 0.7617 | NPC476491 |
Intermediate Similarity | 0.761 | NPC162860 |
Intermediate Similarity | 0.7604 | NPC220852 |
Intermediate Similarity | 0.7602 | NPC476460 |
Intermediate Similarity | 0.7596 | NPC478157 |
Intermediate Similarity | 0.7592 | NPC24864 |
Intermediate Similarity | 0.759 | NPC213629 |
Intermediate Similarity | 0.7577 | NPC94752 |
Intermediate Similarity | 0.7576 | NPC195239 |
Intermediate Similarity | 0.7576 | NPC157828 |
Intermediate Similarity | 0.7571 | NPC477714 |
Intermediate Similarity | 0.7568 | NPC478182 |
Intermediate Similarity | 0.7551 | NPC83111 |
Intermediate Similarity | 0.755 | NPC212213 |
Intermediate Similarity | 0.755 | NPC149708 |
Intermediate Similarity | 0.755 | NPC171317 |
Intermediate Similarity | 0.7549 | NPC238457 |
Intermediate Similarity | 0.7538 | NPC11445 |
Intermediate Similarity | 0.7538 | NPC472323 |
Intermediate Similarity | 0.7537 | NPC317701 |
Intermediate Similarity | 0.7537 | NPC53144 |
Intermediate Similarity | 0.7525 | NPC267343 |
Intermediate Similarity | 0.7524 | NPC271862 |
Intermediate Similarity | 0.7512 | NPC46225 |
Intermediate Similarity | 0.7512 | NPC53344 |
Intermediate Similarity | 0.7512 | NPC225821 |
Intermediate Similarity | 0.75 | NPC28945 |
Intermediate Similarity | 0.75 | NPC92796 |
Intermediate Similarity | 0.75 | NPC151976 |
Intermediate Similarity | 0.75 | NPC87856 |
Intermediate Similarity | 0.75 | NPC135141 |
Intermediate Similarity | 0.7489 | NPC325976 |
Intermediate Similarity | 0.7487 | NPC66210 |
Intermediate Similarity | 0.7477 | NPC207686 |
Intermediate Similarity | 0.7476 | NPC204491 |
Intermediate Similarity | 0.7476 | NPC203614 |
Intermediate Similarity | 0.7476 | NPC127677 |
Intermediate Similarity | 0.7476 | NPC258062 |
Intermediate Similarity | 0.7474 | NPC258480 |
Intermediate Similarity | 0.7474 | NPC228835 |
Intermediate Similarity | 0.7465 | NPC326363 |
Intermediate Similarity | 0.7465 | NPC470730 |
Intermediate Similarity | 0.7465 | NPC470729 |
Intermediate Similarity | 0.7465 | NPC477175 |
Intermediate Similarity | 0.7465 | NPC477176 |
Intermediate Similarity | 0.7464 | NPC267965 |
Intermediate Similarity | 0.7464 | NPC317752 |
Intermediate Similarity | 0.7462 | NPC154339 |
Intermediate Similarity | 0.7455 | NPC78609 |
Intermediate Similarity | 0.7449 | NPC278434 |
Intermediate Similarity | 0.7448 | NPC213468 |
Intermediate Similarity | 0.7448 | NPC55772 |
Intermediate Similarity | 0.7447 | NPC78020 |
Intermediate Similarity | 0.7443 | NPC70155 |
Intermediate Similarity | 0.7441 | NPC477715 |
Intermediate Similarity | 0.744 | NPC478158 |
Intermediate Similarity | 0.7437 | NPC304203 |
Intermediate Similarity | 0.7435 | NPC267885 |
Intermediate Similarity | 0.7431 | NPC475969 |
Intermediate Similarity | 0.7431 | NPC475859 |
Intermediate Similarity | 0.7431 | NPC477177 |
Intermediate Similarity | 0.7431 | NPC474877 |
Intermediate Similarity | 0.7429 | NPC237740 |
Intermediate Similarity | 0.7426 | NPC81535 |
Intermediate Similarity | 0.7426 | NPC293917 |
Intermediate Similarity | 0.7423 | NPC143533 |
Intermediate Similarity | 0.7421 | NPC15801 |
Intermediate Similarity | 0.7418 | NPC272174 |
Intermediate Similarity | 0.7416 | NPC318299 |
Intermediate Similarity | 0.7416 | NPC75634 |
Intermediate Similarity | 0.7415 | NPC473376 |
Intermediate Similarity | 0.7409 | NPC91179 |
Intermediate Similarity | 0.7405 | NPC293487 |
Intermediate Similarity | 0.7402 | NPC193761 |
Intermediate Similarity | 0.7397 | NPC165743 |
Intermediate Similarity | 0.7397 | NPC63031 |
Intermediate Similarity | 0.7396 | NPC157583 |
Intermediate Similarity | 0.7394 | NPC114637 |
Intermediate Similarity | 0.7393 | NPC132211 |
Intermediate Similarity | 0.7389 | NPC213308 |
Intermediate Similarity | 0.7385 | NPC472294 |
Intermediate Similarity | 0.7383 | NPC474896 |
Intermediate Similarity | 0.7382 | NPC149155 |
Intermediate Similarity | 0.7382 | NPC203468 |
Intermediate Similarity | 0.7382 | NPC139763 |
Intermediate Similarity | 0.7382 | NPC469529 |
Intermediate Similarity | 0.7382 | NPC110500 |
Intermediate Similarity | 0.7376 | NPC239954 |
Intermediate Similarity | 0.7376 | NPC102008 |
Intermediate Similarity | 0.7368 | NPC158129 |
Intermediate Similarity | 0.7364 | NPC63279 |
Intermediate Similarity | 0.7363 | NPC245916 |
Intermediate Similarity | 0.7363 | NPC472116 |
Intermediate Similarity | 0.7358 | NPC126709 |
Intermediate Similarity | 0.7358 | NPC476041 |
Intermediate Similarity | 0.7358 | NPC248041 |
Intermediate Similarity | 0.7358 | NPC304926 |
Intermediate Similarity | 0.7354 | NPC63751 |
Intermediate Similarity | 0.7353 | NPC471944 |
Intermediate Similarity | 0.735 | NPC198673 |
Intermediate Similarity | 0.7349 | NPC31097 |
Intermediate Similarity | 0.7347 | NPC79062 |
Intermediate Similarity | 0.7347 | NPC472107 |
Intermediate Similarity | 0.7347 | NPC282103 |
Intermediate Similarity | 0.7344 | NPC150048 |
Intermediate Similarity | 0.7344 | NPC203754 |
Intermediate Similarity | 0.7339 | NPC33949 |
Intermediate Similarity | 0.7333 | NPC6865 |
Intermediate Similarity | 0.7333 | NPC153980 |
Intermediate Similarity | 0.733 | NPC297642 |
Intermediate Similarity | 0.733 | NPC475070 |
Intermediate Similarity | 0.7326 | NPC194881 |
Intermediate Similarity | 0.7324 | NPC281049 |
Intermediate Similarity | 0.7323 | NPC175474 |
Intermediate Similarity | 0.7321 | NPC85273 |
Intermediate Similarity | 0.732 | NPC271792 |
Intermediate Similarity | 0.7313 | NPC107836 |
Intermediate Similarity | 0.731 | NPC315555 |
Intermediate Similarity | 0.731 | NPC235684 |
Intermediate Similarity | 0.7306 | NPC145885 |
Intermediate Similarity | 0.7306 | NPC326575 |
Intermediate Similarity | 0.7306 | NPC84827 |
Intermediate Similarity | 0.7306 | NPC14113 |
Intermediate Similarity | 0.7302 | NPC49954 |
Intermediate Similarity | 0.7302 | NPC160105 |
Intermediate Similarity | 0.7302 | NPC474561 |
Intermediate Similarity | 0.7302 | NPC478183 |
Intermediate Similarity | 0.73 | NPC471386 |
Intermediate Similarity | 0.7299 | NPC234078 |
Intermediate Similarity | 0.7299 | NPC221100 |
Intermediate Similarity | 0.7297 | NPC477549 |
Intermediate Similarity | 0.7291 | NPC168911 |
Intermediate Similarity | 0.7287 | NPC478184 |
Intermediate Similarity | 0.7286 | NPC72956 |
Intermediate Similarity | 0.7286 | NPC95783 |
Intermediate Similarity | 0.7282 | NPC475774 |
Intermediate Similarity | 0.7282 | NPC71037 |
Intermediate Similarity | 0.7277 | NPC27041 |
Intermediate Similarity | 0.7273 | NPC131718 |
Intermediate Similarity | 0.7273 | NPC61038 |
Intermediate Similarity | 0.7269 | NPC178858 |
Intermediate Similarity | 0.7268 | NPC11126 |
Intermediate Similarity | 0.7268 | NPC283219 |
Intermediate Similarity | 0.7264 | NPC326422 |
Intermediate Similarity | 0.726 | NPC473362 |
Intermediate Similarity | 0.726 | NPC156003 |
Intermediate Similarity | 0.726 | NPC166492 |
Intermediate Similarity | 0.7259 | NPC62510 |
Molecular Weight   | 452.22 |
ALogP   | -0.9367 |
MLogP   | 3.88 |
XLogP   | 5.018 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 62.76 |
RO5 Violation   | 1 |