Drug ID:   | NPD7665 |
Drug Name:   | Enzastaurin Hydrochloride |
Molecular Formula:   | C32H29N5O2.ClH |
Canonical SMILES:   | O=C1N=C(C(=C1c1cn(c2c1cccc2)C1CCN(CC1)Cc1ccccn1)c1cn(c2c1cccc2)C)O.Cl |
Standard InCHI:   | InChI=1S/C32H29N5O2.ClH/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21;/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39);1H |
Standard InCHIKey:   | UUADYKVKJIMIPA-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.8698 | NPC131887 |
Intermediate Similarity | 0.806 | NPC476073 |
Intermediate Similarity | 0.804 | NPC67288 |
Intermediate Similarity | 0.799 | NPC478077 |
Intermediate Similarity | 0.799 | NPC227582 |
Intermediate Similarity | 0.797 | NPC57398 |
Intermediate Similarity | 0.796 | NPC252338 |
Intermediate Similarity | 0.7958 | NPC248462 |
Intermediate Similarity | 0.7952 | NPC473310 |
Intermediate Similarity | 0.7952 | NPC264285 |
Intermediate Similarity | 0.795 | NPC474916 |
Intermediate Similarity | 0.7907 | NPC476491 |
Intermediate Similarity | 0.7906 | NPC64436 |
Intermediate Similarity | 0.7882 | NPC328596 |
Intermediate Similarity | 0.7882 | NPC328318 |
Intermediate Similarity | 0.7824 | NPC15840 |
Intermediate Similarity | 0.7819 | NPC56233 |
Intermediate Similarity | 0.7804 | NPC16352 |
Intermediate Similarity | 0.7795 | NPC472119 |
Intermediate Similarity | 0.7767 | NPC317373 |
Intermediate Similarity | 0.7767 | NPC229893 |
Intermediate Similarity | 0.7755 | NPC15102 |
Intermediate Similarity | 0.7755 | NPC308931 |
Intermediate Similarity | 0.7755 | NPC99939 |
Intermediate Similarity | 0.7751 | NPC82370 |
Intermediate Similarity | 0.7739 | NPC117244 |
Intermediate Similarity | 0.7739 | NPC473763 |
Intermediate Similarity | 0.7727 | NPC321708 |
Intermediate Similarity | 0.7718 | NPC327592 |
Intermediate Similarity | 0.7716 | NPC62749 |
Intermediate Similarity | 0.77 | NPC477714 |
Intermediate Similarity | 0.7692 | NPC113626 |
Intermediate Similarity | 0.7678 | NPC282247 |
Intermediate Similarity | 0.7653 | NPC477715 |
Intermediate Similarity | 0.7647 | NPC74413 |
Intermediate Similarity | 0.7644 | NPC54420 |
Intermediate Similarity | 0.7642 | NPC478157 |
Intermediate Similarity | 0.7626 | NPC66210 |
Intermediate Similarity | 0.7623 | NPC285343 |
Intermediate Similarity | 0.7621 | NPC260900 |
Intermediate Similarity | 0.7614 | NPC258480 |
Intermediate Similarity | 0.7596 | NPC238457 |
Intermediate Similarity | 0.7594 | NPC317752 |
Intermediate Similarity | 0.7591 | NPC470730 |
Intermediate Similarity | 0.7591 | NPC477175 |
Intermediate Similarity | 0.7588 | NPC472323 |
Intermediate Similarity | 0.7588 | NPC17059 |
Intermediate Similarity | 0.7571 | NPC162860 |
Intermediate Similarity | 0.757 | NPC476041 |
Intermediate Similarity | 0.757 | NPC304926 |
Intermediate Similarity | 0.7569 | NPC476818 |
Intermediate Similarity | 0.7568 | NPC220852 |
Intermediate Similarity | 0.7566 | NPC194881 |
Intermediate Similarity | 0.7563 | NPC143533 |
Intermediate Similarity | 0.756 | NPC473362 |
Intermediate Similarity | 0.756 | NPC166492 |
Intermediate Similarity | 0.7559 | NPC237740 |
Intermediate Similarity | 0.7557 | NPC475969 |
Intermediate Similarity | 0.7557 | NPC475859 |
Intermediate Similarity | 0.7547 | NPC318299 |
Intermediate Similarity | 0.7545 | NPC33949 |
Intermediate Similarity | 0.7538 | NPC234987 |
Intermediate Similarity | 0.7538 | NPC111275 |
Intermediate Similarity | 0.7536 | NPC211813 |
Intermediate Similarity | 0.7534 | NPC325976 |
Intermediate Similarity | 0.7526 | NPC469938 |
Intermediate Similarity | 0.7525 | NPC472294 |
Intermediate Similarity | 0.7523 | NPC476817 |
Intermediate Similarity | 0.7523 | NPC165743 |
Intermediate Similarity | 0.7512 | NPC171317 |
Intermediate Similarity | 0.7512 | NPC31700 |
Intermediate Similarity | 0.7511 | NPC41679 |
Intermediate Similarity | 0.7511 | NPC326363 |
Intermediate Similarity | 0.75 | NPC245916 |
Intermediate Similarity | 0.75 | NPC317701 |
Intermediate Similarity | 0.75 | NPC477549 |
Intermediate Similarity | 0.75 | NPC472116 |
Intermediate Similarity | 0.75 | NPC200836 |
Intermediate Similarity | 0.7488 | NPC472285 |
Intermediate Similarity | 0.7488 | NPC478158 |
Intermediate Similarity | 0.7488 | NPC300183 |
Intermediate Similarity | 0.7487 | NPC79062 |
Intermediate Similarity | 0.7487 | NPC472107 |
Intermediate Similarity | 0.7467 | NPC28945 |
Intermediate Similarity | 0.7465 | NPC153980 |
Intermediate Similarity | 0.7465 | NPC6865 |
Intermediate Similarity | 0.7463 | NPC213629 |
Intermediate Similarity | 0.7462 | NPC24864 |
Intermediate Similarity | 0.7455 | NPC475338 |
Intermediate Similarity | 0.7455 | NPC909 |
Intermediate Similarity | 0.7451 | NPC57994 |
Intermediate Similarity | 0.7451 | NPC289299 |
Intermediate Similarity | 0.745 | NPC94752 |
Intermediate Similarity | 0.7449 | NPC157583 |
Intermediate Similarity | 0.7449 | NPC326575 |
Intermediate Similarity | 0.7449 | NPC59269 |
Intermediate Similarity | 0.7444 | NPC207686 |
Intermediate Similarity | 0.7442 | NPC36405 |
Intermediate Similarity | 0.7438 | NPC471386 |
Intermediate Similarity | 0.7435 | NPC478182 |
Intermediate Similarity | 0.7431 | NPC474896 |
Intermediate Similarity | 0.7427 | NPC212213 |
Intermediate Similarity | 0.7421 | NPC475258 |
Intermediate Similarity | 0.7418 | NPC72956 |
Intermediate Similarity | 0.7416 | NPC53144 |
Intermediate Similarity | 0.7416 | NPC98715 |
Intermediate Similarity | 0.7412 | NPC473312 |
Intermediate Similarity | 0.7407 | NPC129721 |
Intermediate Similarity | 0.7397 | NPC31097 |
Intermediate Similarity | 0.7395 | NPC474412 |
Intermediate Similarity | 0.7395 | NPC250835 |
Intermediate Similarity | 0.7393 | NPC53344 |
Intermediate Similarity | 0.7387 | NPC159125 |
Intermediate Similarity | 0.7385 | NPC276657 |
Intermediate Similarity | 0.7385 | NPC161861 |
Intermediate Similarity | 0.7385 | NPC272174 |
Intermediate Similarity | 0.7383 | NPC75634 |
Intermediate Similarity | 0.7381 | NPC475070 |
Intermediate Similarity | 0.7376 | NPC175474 |
Intermediate Similarity | 0.7374 | NPC91179 |
Intermediate Similarity | 0.7366 | NPC195239 |
Intermediate Similarity | 0.7366 | NPC157828 |
Intermediate Similarity | 0.7354 | NPC470729 |
Intermediate Similarity | 0.7354 | NPC477176 |
Intermediate Similarity | 0.735 | NPC228835 |
Intermediate Similarity | 0.7349 | NPC234078 |
Intermediate Similarity | 0.7349 | NPC221100 |
Intermediate Similarity | 0.7343 | NPC265576 |
Intermediate Similarity | 0.733 | NPC11445 |
Intermediate Similarity | 0.733 | NPC255229 |
Intermediate Similarity | 0.733 | NPC81229 |
Intermediate Similarity | 0.7326 | NPC40070 |
Intermediate Similarity | 0.7325 | NPC477861 |
Intermediate Similarity | 0.7324 | NPC271862 |
Intermediate Similarity | 0.7321 | NPC474877 |
Intermediate Similarity | 0.7321 | NPC477177 |
Intermediate Similarity | 0.7318 | NPC253987 |
Intermediate Similarity | 0.7316 | NPC178858 |
Intermediate Similarity | 0.7311 | NPC46225 |
Intermediate Similarity | 0.7311 | NPC225821 |
Intermediate Similarity | 0.731 | NPC150048 |
Intermediate Similarity | 0.731 | NPC203754 |
Intermediate Similarity | 0.7308 | NPC293917 |
Intermediate Similarity | 0.7308 | NPC81535 |
Intermediate Similarity | 0.7304 | NPC472097 |
Intermediate Similarity | 0.7304 | NPC476460 |
Intermediate Similarity | 0.7302 | NPC87856 |
Intermediate Similarity | 0.7302 | NPC151976 |
Intermediate Similarity | 0.7302 | NPC471194 |
Intermediate Similarity | 0.7302 | NPC471193 |
Intermediate Similarity | 0.7299 | NPC473376 |
Intermediate Similarity | 0.7294 | NPC281049 |
Intermediate Similarity | 0.7291 | NPC111602 |
Intermediate Similarity | 0.7291 | NPC63199 |
Intermediate Similarity | 0.7291 | NPC196251 |
Intermediate Similarity | 0.7291 | NPC102338 |
Intermediate Similarity | 0.7286 | NPC193761 |
Intermediate Similarity | 0.7284 | NPC107836 |
Intermediate Similarity | 0.7281 | NPC471192 |
Intermediate Similarity | 0.7281 | NPC203614 |
Intermediate Similarity | 0.7281 | NPC204491 |
Intermediate Similarity | 0.7277 | NPC293487 |
Intermediate Similarity | 0.7277 | NPC127677 |
Intermediate Similarity | 0.7277 | NPC258062 |
Intermediate Similarity | 0.7273 | NPC303820 |
Intermediate Similarity | 0.7273 | NPC106771 |
Intermediate Similarity | 0.7273 | NPC471506 |
Intermediate Similarity | 0.7273 | NPC205254 |
Intermediate Similarity | 0.7273 | NPC23420 |
Intermediate Similarity | 0.7269 | NPC267965 |
Intermediate Similarity | 0.7268 | NPC472113 |
Intermediate Similarity | 0.7264 | NPC472064 |
Intermediate Similarity | 0.726 | NPC149708 |
Intermediate Similarity | 0.726 | NPC239954 |
Intermediate Similarity | 0.7259 | NPC469529 |
Intermediate Similarity | 0.7257 | NPC70155 |
Intermediate Similarity | 0.7257 | NPC63279 |
Intermediate Similarity | 0.7255 | NPC83111 |
Intermediate Similarity | 0.7255 | NPC472112 |
Intermediate Similarity | 0.7254 | NPC478184 |
Intermediate Similarity | 0.7252 | NPC19170 |
Intermediate Similarity | 0.7248 | NPC469727 |
Intermediate Similarity | 0.7241 | NPC469734 |
Intermediate Similarity | 0.724 | NPC327095 |
Intermediate Similarity | 0.724 | NPC312942 |
Intermediate Similarity | 0.7238 | NPC475935 |
Intermediate Similarity | 0.7238 | NPC94211 |
Intermediate Similarity | 0.7238 | NPC52909 |
Intermediate Similarity | 0.7238 | NPC471944 |
Intermediate Similarity | 0.7237 | NPC15801 |
Intermediate Similarity | 0.7236 | NPC133261 |
Intermediate Similarity | 0.7236 | NPC11126 |
Intermediate Similarity | 0.7233 | NPC304203 |
Intermediate Similarity | 0.7233 | NPC326422 |
Intermediate Similarity | 0.7233 | NPC198673 |
Intermediate Similarity | 0.7232 | NPC156003 |
Intermediate Similarity | 0.7231 | NPC317430 |
Intermediate Similarity | 0.7225 | NPC220797 |
Intermediate Similarity | 0.7225 | NPC474318 |
Intermediate Similarity | 0.7225 | NPC268744 |
Molecular Weight   | 515.23 |
ALogP   | -1.2244 |
MLogP   | 4.21 |
XLogP   | 6.013 |
HDA   | 7 |
HBD   | 1 |
Rotatable Bonds   | 7 |
TPSA   | 75.65 |
RO5 Violation   | 1 |