Drug ID:   | NPD5555 |
Drug Name:   | Fk453 |
Molecular Formula:   | C23H25N3O2 |
Canonical SMILES:   | OCC[C@H]1CCCCN1C(=O)/C=C/c1c(nn2c1cccc2)c1ccccc1 |
Standard InCHI:   | InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1 |
Standard InCHIKey:   | OPLOPFHUHFGKMJ-JXOMPUQVSA-N |
Max Developmental Stage:   | Phase 1 |
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 |
---|---|---|
Intermediate Similarity | 0.7901 | NPC24864 |
Intermediate Similarity | 0.7784 | NPC478182 |
Intermediate Similarity | 0.7714 | NPC293487 |
Intermediate Similarity | 0.7598 | NPC478183 |
Intermediate Similarity | 0.7584 | NPC478184 |
Intermediate Similarity | 0.7557 | NPC469762 |
Intermediate Similarity | 0.7554 | NPC248462 |
Intermediate Similarity | 0.7528 | NPC478185 |
Intermediate Similarity | 0.7514 | NPC32534 |
Intermediate Similarity | 0.75 | NPC469785 |
Intermediate Similarity | 0.7486 | NPC471579 |
Intermediate Similarity | 0.7471 | NPC40070 |
Intermediate Similarity | 0.7458 | NPC129721 |
Intermediate Similarity | 0.7446 | NPC150048 |
Intermediate Similarity | 0.7446 | NPC203754 |
Intermediate Similarity | 0.7435 | NPC117244 |
Intermediate Similarity | 0.7435 | NPC473763 |
Intermediate Similarity | 0.7419 | NPC15840 |
Intermediate Similarity | 0.7411 | NPC328596 |
Intermediate Similarity | 0.7411 | NPC328318 |
Intermediate Similarity | 0.7407 | NPC94752 |
Intermediate Similarity | 0.7405 | NPC326575 |
Intermediate Similarity | 0.7403 | NPC56233 |
Intermediate Similarity | 0.7391 | NPC469938 |
Intermediate Similarity | 0.7389 | NPC476446 |
Intermediate Similarity | 0.7389 | NPC78375 |
Intermediate Similarity | 0.7389 | NPC469813 |
Intermediate Similarity | 0.7385 | NPC212213 |
Intermediate Similarity | 0.738 | NPC233936 |
Intermediate Similarity | 0.7366 | NPC12649 |
Intermediate Similarity | 0.7363 | NPC63751 |
Intermediate Similarity | 0.7351 | NPC472122 |
Intermediate Similarity | 0.7351 | NPC24594 |
Intermediate Similarity | 0.7322 | NPC91895 |
Intermediate Similarity | 0.7312 | NPC157583 |
Intermediate Similarity | 0.7312 | NPC64436 |
Intermediate Similarity | 0.7308 | NPC54988 |
Intermediate Similarity | 0.7302 | NPC470003 |
Intermediate Similarity | 0.7296 | NPC239954 |
Intermediate Similarity | 0.7293 | NPC311276 |
Intermediate Similarity | 0.7288 | NPC73952 |
Intermediate Similarity | 0.7288 | NPC469765 |
Intermediate Similarity | 0.7288 | NPC469760 |
Intermediate Similarity | 0.7288 | NPC25008 |
Intermediate Similarity | 0.7288 | NPC259644 |
Intermediate Similarity | 0.7288 | NPC469763 |
Intermediate Similarity | 0.7288 | NPC469786 |
Intermediate Similarity | 0.7287 | NPC113626 |
Intermediate Similarity | 0.7273 | NPC133261 |
Intermediate Similarity | 0.7273 | NPC300183 |
Intermediate Similarity | 0.7268 | NPC198673 |
Intermediate Similarity | 0.7268 | NPC317430 |
Intermediate Similarity | 0.7247 | NPC211572 |
Intermediate Similarity | 0.7247 | NPC70922 |
Intermediate Similarity | 0.7247 | NPC212376 |
Intermediate Similarity | 0.7247 | NPC80597 |
Intermediate Similarity | 0.7247 | NPC75540 |
Intermediate Similarity | 0.7246 | NPC256893 |
Intermediate Similarity | 0.7243 | NPC472123 |
Intermediate Similarity | 0.7241 | NPC86288 |
Intermediate Similarity | 0.7234 | NPC472105 |
Intermediate Similarity | 0.7234 | NPC187827 |
Intermediate Similarity | 0.7232 | NPC470233 |
Intermediate Similarity | 0.7225 | NPC474707 |
Intermediate Similarity | 0.7219 | NPC59269 |
Intermediate Similarity | 0.7214 | NPC317373 |
Intermediate Similarity | 0.7213 | NPC49954 |
Intermediate Similarity | 0.7213 | NPC474561 |
Intermediate Similarity | 0.7213 | NPC114637 |
Intermediate Similarity | 0.7211 | NPC228835 |
Intermediate Similarity | 0.7209 | NPC238499 |
Intermediate Similarity | 0.7208 | NPC473640 |
Intermediate Similarity | 0.7208 | NPC474916 |
Intermediate Similarity | 0.7208 | NPC168911 |
Intermediate Similarity | 0.7202 | NPC95783 |
Intermediate Similarity | 0.72 | NPC53144 |
Intermediate Similarity | 0.72 | NPC200836 |
Intermediate Similarity | 0.7198 | NPC40779 |
Intermediate Similarity | 0.7188 | NPC472323 |
Intermediate Similarity | 0.7188 | NPC204565 |
Intermediate Similarity | 0.7182 | NPC81229 |
Intermediate Similarity | 0.7182 | NPC279918 |
Intermediate Similarity | 0.7182 | NPC255229 |
Intermediate Similarity | 0.7174 | NPC201700 |
Intermediate Similarity | 0.7164 | NPC327592 |
Intermediate Similarity | 0.7158 | NPC472109 |
Intermediate Similarity | 0.7158 | NPC472110 |
Intermediate Similarity | 0.7158 | NPC48938 |
Intermediate Similarity | 0.715 | NPC471192 |
Intermediate Similarity | 0.715 | NPC213629 |
Intermediate Similarity | 0.715 | NPC173028 |
Intermediate Similarity | 0.715 | NPC211813 |
Intermediate Similarity | 0.715 | NPC65215 |
Intermediate Similarity | 0.7143 | NPC282231 |
Intermediate Similarity | 0.7143 | NPC59779 |
Intermediate Similarity | 0.7143 | NPC324611 |
Intermediate Similarity | 0.7143 | NPC471177 |
Intermediate Similarity | 0.7143 | NPC124542 |
Intermediate Similarity | 0.7135 | NPC251722 |
Intermediate Similarity | 0.7135 | NPC65408 |
Intermediate Similarity | 0.7135 | NPC314102 |
Intermediate Similarity | 0.7128 | NPC14325 |
Intermediate Similarity | 0.7128 | NPC68354 |
Intermediate Similarity | 0.7128 | NPC28848 |
Intermediate Similarity | 0.7127 | NPC230869 |
Intermediate Similarity | 0.712 | NPC165495 |
Intermediate Similarity | 0.712 | NPC258480 |
Intermediate Similarity | 0.712 | NPC160105 |
Intermediate Similarity | 0.7112 | NPC329688 |
Intermediate Similarity | 0.7112 | NPC275305 |
Intermediate Similarity | 0.7112 | NPC37423 |
Intermediate Similarity | 0.7112 | NPC189812 |
Intermediate Similarity | 0.7108 | NPC471313 |
Intermediate Similarity | 0.7108 | NPC471311 |
Intermediate Similarity | 0.7104 | NPC97367 |
Intermediate Similarity | 0.7104 | NPC102423 |
Intermediate Similarity | 0.7104 | NPC194640 |
Intermediate Similarity | 0.7102 | NPC478186 |
Intermediate Similarity | 0.71 | NPC475506 |
Intermediate Similarity | 0.7098 | NPC17059 |
Intermediate Similarity | 0.7098 | NPC317030 |
Intermediate Similarity | 0.7095 | NPC138842 |
Intermediate Similarity | 0.709 | NPC11126 |
Intermediate Similarity | 0.7085 | NPC100321 |
Intermediate Similarity | 0.7083 | NPC62510 |
Intermediate Similarity | 0.7083 | NPC280290 |
Intermediate Similarity | 0.7068 | NPC139291 |
Intermediate Similarity | 0.7068 | NPC472108 |
Intermediate Similarity | 0.7065 | NPC471178 |
Intermediate Similarity | 0.7065 | NPC155143 |
Intermediate Similarity | 0.7062 | NPC470111 |
Intermediate Similarity | 0.7062 | NPC255909 |
Intermediate Similarity | 0.7059 | NPC314603 |
Intermediate Similarity | 0.7047 | NPC478077 |
Intermediate Similarity | 0.7047 | NPC118084 |
Intermediate Similarity | 0.7047 | NPC66210 |
Intermediate Similarity | 0.7045 | NPC314372 |
Intermediate Similarity | 0.7044 | NPC238457 |
Intermediate Similarity | 0.7039 | NPC72956 |
Intermediate Similarity | 0.7037 | NPC237188 |
Intermediate Similarity | 0.7037 | NPC234987 |
Intermediate Similarity | 0.7037 | NPC151939 |
Intermediate Similarity | 0.7035 | NPC265576 |
Intermediate Similarity | 0.701 | NPC54420 |
Intermediate Similarity | 0.7005 | NPC75634 |
Intermediate Similarity | 0.7005 | NPC6865 |
Intermediate Similarity | 0.7005 | NPC474177 |
Intermediate Similarity | 0.7005 | NPC153980 |
Intermediate Similarity | 0.7 | NPC176199 |
Intermediate Similarity | 0.7 | NPC215795 |
Remote Similarity | 0.6995 | NPC131718 |
Remote Similarity | 0.6995 | NPC476817 |
Remote Similarity | 0.6995 | NPC15102 |
Remote Similarity | 0.699 | NPC85273 |
Remote Similarity | 0.699 | NPC129909 |
Remote Similarity | 0.6986 | NPC477549 |
Remote Similarity | 0.6979 | NPC159125 |
Remote Similarity | 0.6979 | NPC163055 |
Remote Similarity | 0.6979 | NPC472104 |
Remote Similarity | 0.6977 | NPC476491 |
Remote Similarity | 0.6974 | NPC175474 |
Remote Similarity | 0.6974 | NPC321708 |
Remote Similarity | 0.6971 | NPC317752 |
Remote Similarity | 0.6971 | NPC277157 |
Remote Similarity | 0.697 | NPC133366 |
Remote Similarity | 0.6968 | NPC313791 |
Remote Similarity | 0.6965 | NPC470497 |
Remote Similarity | 0.6963 | NPC300688 |
Remote Similarity | 0.6959 | NPC62749 |
Remote Similarity | 0.6957 | NPC194881 |
Remote Similarity | 0.6952 | NPC116961 |
Remote Similarity | 0.6952 | NPC194411 |
Remote Similarity | 0.695 | NPC470499 |
Remote Similarity | 0.6949 | NPC470440 |
Remote Similarity | 0.6943 | NPC472119 |
Remote Similarity | 0.6942 | NPC162860 |
Remote Similarity | 0.694 | NPC135141 |
Remote Similarity | 0.694 | NPC92796 |
Remote Similarity | 0.6936 | NPC150259 |
Remote Similarity | 0.6932 | NPC20144 |
Remote Similarity | 0.6932 | NPC190296 |
Remote Similarity | 0.6931 | NPC110500 |
Remote Similarity | 0.6931 | NPC149155 |
Remote Similarity | 0.6931 | NPC203468 |
Remote Similarity | 0.6927 | NPC71037 |
Remote Similarity | 0.6923 | NPC471193 |
Remote Similarity | 0.6923 | NPC51054 |
Remote Similarity | 0.6923 | NPC318299 |
Remote Similarity | 0.6923 | NPC471194 |
Remote Similarity | 0.6919 | NPC281049 |
Remote Similarity | 0.6915 | NPC293917 |
Remote Similarity | 0.6915 | NPC158129 |
Remote Similarity | 0.6915 | NPC192674 |
Remote Similarity | 0.6915 | NPC81535 |
Remote Similarity | 0.6911 | NPC213468 |
Remote Similarity | 0.6907 | NPC99939 |
Remote Similarity | 0.6907 | NPC308931 |
Remote Similarity | 0.6907 | NPC79062 |
Remote Similarity | 0.6907 | NPC472107 |
Remote Similarity | 0.6906 | NPC281094 |
Molecular Weight   | 375.19 |
ALogP   | -1.9 |
MLogP   | 3.44 |
XLogP   | 4.903 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 7 |
TPSA   | 57.84 |
RO5 Violation   | 0 |