Drug ID:   | NPD4957 |
Drug Name:   | Ly2452473 |
Molecular Formula:   | C22H22N4O2 |
Canonical SMILES:   | N#Cc1ccc2c(c1)c1C[C@@H](Cc1n2Cc1ccccn1)N=C(OC(C)C)O |
Standard InCHI:   | InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1 |
Standard InCHIKey:   | IHIWYQYVBNODSV-KRWDZBQOSA-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 |
---|---|---|
Intermediate Similarity | 0.7929 | NPC40070 |
Intermediate Similarity | 0.7914 | NPC150259 |
Intermediate Similarity | 0.7706 | NPC470111 |
Intermediate Similarity | 0.7697 | NPC251722 |
Intermediate Similarity | 0.7697 | NPC314102 |
Intermediate Similarity | 0.7627 | NPC478182 |
Intermediate Similarity | 0.7528 | NPC311276 |
Intermediate Similarity | 0.75 | NPC129721 |
Intermediate Similarity | 0.75 | NPC104483 |
Intermediate Similarity | 0.7458 | NPC293487 |
Intermediate Similarity | 0.7443 | NPC51054 |
Intermediate Similarity | 0.7432 | NPC469938 |
Intermediate Similarity | 0.743 | NPC478184 |
Intermediate Similarity | 0.7405 | NPC12649 |
Intermediate Similarity | 0.7399 | NPC179787 |
Intermediate Similarity | 0.7399 | NPC201380 |
Intermediate Similarity | 0.7391 | NPC472122 |
Intermediate Similarity | 0.7391 | NPC24594 |
Intermediate Similarity | 0.7384 | NPC314372 |
Intermediate Similarity | 0.7368 | NPC190296 |
Intermediate Similarity | 0.7368 | NPC20144 |
Intermediate Similarity | 0.7366 | NPC24864 |
Intermediate Similarity | 0.736 | NPC92796 |
Intermediate Similarity | 0.736 | NPC135141 |
Intermediate Similarity | 0.7356 | NPC321911 |
Intermediate Similarity | 0.7351 | NPC326575 |
Intermediate Similarity | 0.7351 | NPC68354 |
Intermediate Similarity | 0.7348 | NPC478183 |
Intermediate Similarity | 0.7341 | NPC63545 |
Intermediate Similarity | 0.7337 | NPC169433 |
Intermediate Similarity | 0.7337 | NPC37423 |
Intermediate Similarity | 0.7337 | NPC275305 |
Intermediate Similarity | 0.7333 | NPC40779 |
Intermediate Similarity | 0.7318 | NPC44773 |
Intermediate Similarity | 0.7318 | NPC255229 |
Intermediate Similarity | 0.7318 | NPC215584 |
Intermediate Similarity | 0.7318 | NPC81229 |
Intermediate Similarity | 0.7314 | NPC105818 |
Intermediate Similarity | 0.7314 | NPC24678 |
Intermediate Similarity | 0.7303 | NPC469762 |
Intermediate Similarity | 0.7299 | NPC469811 |
Intermediate Similarity | 0.7283 | NPC86288 |
Intermediate Similarity | 0.7278 | NPC478185 |
Intermediate Similarity | 0.7273 | NPC472105 |
Intermediate Similarity | 0.7273 | NPC187827 |
Intermediate Similarity | 0.7268 | NPC91895 |
Intermediate Similarity | 0.7268 | NPC194411 |
Intermediate Similarity | 0.7268 | NPC32534 |
Intermediate Similarity | 0.7263 | NPC474707 |
Intermediate Similarity | 0.7263 | NPC56765 |
Intermediate Similarity | 0.7263 | NPC477591 |
Intermediate Similarity | 0.7253 | NPC56233 |
Intermediate Similarity | 0.7251 | NPC279081 |
Intermediate Similarity | 0.7251 | NPC230002 |
Intermediate Similarity | 0.7247 | NPC469785 |
Intermediate Similarity | 0.724 | NPC95783 |
Intermediate Similarity | 0.7238 | NPC90723 |
Intermediate Similarity | 0.7238 | NPC194640 |
Intermediate Similarity | 0.7232 | NPC259644 |
Intermediate Similarity | 0.7232 | NPC469763 |
Intermediate Similarity | 0.7232 | NPC469786 |
Intermediate Similarity | 0.7232 | NPC469765 |
Intermediate Similarity | 0.7232 | NPC325903 |
Intermediate Similarity | 0.7232 | NPC25008 |
Intermediate Similarity | 0.7232 | NPC469760 |
Intermediate Similarity | 0.7232 | NPC73952 |
Intermediate Similarity | 0.7225 | NPC204565 |
Intermediate Similarity | 0.7219 | NPC176199 |
Intermediate Similarity | 0.7219 | NPC215795 |
Intermediate Similarity | 0.7219 | NPC133261 |
Intermediate Similarity | 0.7216 | NPC53947 |
Intermediate Similarity | 0.7216 | NPC474177 |
Intermediate Similarity | 0.7211 | NPC62510 |
Intermediate Similarity | 0.7207 | NPC236711 |
Intermediate Similarity | 0.7204 | NPC280852 |
Intermediate Similarity | 0.7202 | NPC117244 |
Intermediate Similarity | 0.7202 | NPC473763 |
Intermediate Similarity | 0.7196 | NPC472109 |
Intermediate Similarity | 0.7196 | NPC472110 |
Intermediate Similarity | 0.7193 | NPC73767 |
Intermediate Similarity | 0.7193 | NPC110126 |
Intermediate Similarity | 0.7191 | NPC211572 |
Intermediate Similarity | 0.7191 | NPC80597 |
Intermediate Similarity | 0.7191 | NPC75540 |
Intermediate Similarity | 0.7191 | NPC70922 |
Intermediate Similarity | 0.7191 | NPC212376 |
Intermediate Similarity | 0.7188 | NPC173028 |
Intermediate Similarity | 0.7188 | NPC65215 |
Intermediate Similarity | 0.7186 | NPC256893 |
Intermediate Similarity | 0.7184 | NPC159856 |
Intermediate Similarity | 0.7184 | NPC285731 |
Intermediate Similarity | 0.7182 | NPC225018 |
Intermediate Similarity | 0.7182 | NPC470203 |
Intermediate Similarity | 0.7178 | NPC314957 |
Intermediate Similarity | 0.7175 | NPC470233 |
Intermediate Similarity | 0.7166 | NPC59269 |
Intermediate Similarity | 0.7166 | NPC157583 |
Intermediate Similarity | 0.7158 | NPC160105 |
Intermediate Similarity | 0.7158 | NPC49954 |
Intermediate Similarity | 0.7158 | NPC474561 |
Intermediate Similarity | 0.7157 | NPC265576 |
Intermediate Similarity | 0.7151 | NPC469779 |
Intermediate Similarity | 0.7151 | NPC469784 |
Intermediate Similarity | 0.7151 | NPC469780 |
Intermediate Similarity | 0.7151 | NPC469768 |
Intermediate Similarity | 0.7151 | NPC469761 |
Intermediate Similarity | 0.7151 | NPC189812 |
Intermediate Similarity | 0.7151 | NPC329688 |
Intermediate Similarity | 0.7151 | NPC469767 |
Intermediate Similarity | 0.7151 | NPC469783 |
Intermediate Similarity | 0.7143 | NPC317105 |
Intermediate Similarity | 0.7143 | NPC288838 |
Intermediate Similarity | 0.7135 | NPC470498 |
Intermediate Similarity | 0.7135 | NPC138842 |
Intermediate Similarity | 0.7135 | NPC317030 |
Intermediate Similarity | 0.7127 | NPC470204 |
Intermediate Similarity | 0.712 | NPC201700 |
Intermediate Similarity | 0.712 | NPC63751 |
Intermediate Similarity | 0.712 | NPC15102 |
Intermediate Similarity | 0.7117 | NPC46358 |
Intermediate Similarity | 0.7112 | NPC203754 |
Intermediate Similarity | 0.7112 | NPC150048 |
Intermediate Similarity | 0.711 | NPC469766 |
Intermediate Similarity | 0.7105 | NPC472104 |
Intermediate Similarity | 0.7102 | NPC471957 |
Intermediate Similarity | 0.7095 | NPC476297 |
Intermediate Similarity | 0.7095 | NPC476219 |
Intermediate Similarity | 0.7095 | NPC38736 |
Intermediate Similarity | 0.7092 | NPC133366 |
Intermediate Similarity | 0.709 | NPC15840 |
Intermediate Similarity | 0.7088 | NPC282231 |
Intermediate Similarity | 0.7083 | NPC94752 |
Intermediate Similarity | 0.7076 | NPC105127 |
Intermediate Similarity | 0.7076 | NPC84911 |
Intermediate Similarity | 0.7074 | NPC151939 |
Intermediate Similarity | 0.7072 | NPC318065 |
Intermediate Similarity | 0.7072 | NPC206819 |
Intermediate Similarity | 0.7065 | NPC54988 |
Intermediate Similarity | 0.7059 | NPC198988 |
Intermediate Similarity | 0.7053 | NPC233936 |
Intermediate Similarity | 0.7043 | NPC82331 |
Intermediate Similarity | 0.7037 | NPC11126 |
Intermediate Similarity | 0.7037 | NPC248462 |
Intermediate Similarity | 0.7033 | NPC279918 |
Intermediate Similarity | 0.7033 | NPC122141 |
Intermediate Similarity | 0.7031 | NPC280290 |
Intermediate Similarity | 0.7026 | NPC472097 |
Intermediate Similarity | 0.7021 | NPC121903 |
Intermediate Similarity | 0.7021 | NPC474958 |
Intermediate Similarity | 0.7018 | NPC261195 |
Intermediate Similarity | 0.7018 | NPC96102 |
Intermediate Similarity | 0.7018 | NPC325252 |
Intermediate Similarity | 0.7018 | NPC29886 |
Intermediate Similarity | 0.7016 | NPC48938 |
Intermediate Similarity | 0.7016 | NPC139291 |
Intermediate Similarity | 0.7016 | NPC472108 |
Intermediate Similarity | 0.7015 | NPC193761 |
Intermediate Similarity | 0.7011 | NPC473868 |
Intermediate Similarity | 0.7011 | NPC63157 |
Intermediate Similarity | 0.701 | NPC46413 |
Intermediate Similarity | 0.7006 | NPC21605 |
Intermediate Similarity | 0.7005 | NPC314603 |
Intermediate Similarity | 0.7005 | NPC34508 |
Intermediate Similarity | 0.7 | NPC300688 |
Remote Similarity | 0.6995 | NPC475288 |
Remote Similarity | 0.6995 | NPC235684 |
Remote Similarity | 0.6995 | NPC238457 |
Remote Similarity | 0.6994 | NPC48564 |
Remote Similarity | 0.6994 | NPC88097 |
Remote Similarity | 0.6994 | NPC182570 |
Remote Similarity | 0.6994 | NPC265605 |
Remote Similarity | 0.6989 | NPC470440 |
Remote Similarity | 0.6985 | NPC239954 |
Remote Similarity | 0.6985 | NPC212213 |
Remote Similarity | 0.6984 | NPC234987 |
Remote Similarity | 0.6979 | NPC472119 |
Remote Similarity | 0.6979 | NPC228835 |
Remote Similarity | 0.6979 | NPC284678 |
Remote Similarity | 0.6978 | NPC41257 |
Remote Similarity | 0.6976 | NPC478158 |
Remote Similarity | 0.6973 | NPC49217 |
Remote Similarity | 0.697 | NPC122718 |
Remote Similarity | 0.6968 | NPC317054 |
Remote Similarity | 0.6966 | NPC124005 |
Remote Similarity | 0.6966 | NPC187951 |
Remote Similarity | 0.6963 | NPC113626 |
Remote Similarity | 0.6961 | NPC166492 |
Remote Similarity | 0.6961 | NPC473362 |
Remote Similarity | 0.6959 | NPC472323 |
Remote Similarity | 0.6957 | NPC476446 |
Remote Similarity | 0.6957 | NPC78375 |
Remote Similarity | 0.6957 | NPC469813 |
Remote Similarity | 0.6954 | NPC115611 |
Remote Similarity | 0.6954 | NPC198673 |
Remote Similarity | 0.6954 | NPC59084 |
Remote Similarity | 0.6949 | NPC478186 |
Remote Similarity | 0.6944 | NPC281094 |
Remote Similarity | 0.6944 | NPC200214 |
Remote Similarity | 0.6943 | NPC308931 |
Remote Similarity | 0.6943 | NPC79062 |
Molecular Weight   | 374.17 |
ALogP   | 0.7364 |
MLogP   | 3.22 |
XLogP   | 4.434 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 83.43 |
RO5 Violation   | 0 |