Drug ID:   | NPD5315 |
Drug Name:   | LY-243062 |
Molecular Formula:   | C22H32N2S |
Canonical SMILES:   | CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C(C)C |
Standard InCHI:   | InChI=1S/C22H32N2S/c1-5-9-23-12-16(14-25-4)10-19-18-7-6-8-20-22(18)17(11-21(19)23)13-24(20)15(2)3/h6-8,13,15-16,19,21H,5,9-12,14H2,1-4H3/t16-,19-,21-/m1/s1 |
Standard InCHIKey:   | OMMSKDBHENNRNV-OZOXKJRCSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.8846 | NPC56765 |
High Similarity | 0.8718 | NPC51054 |
High Similarity | 0.8608 | NPC206819 |
High Similarity | 0.8608 | NPC318065 |
Intermediate Similarity | 0.8467 | NPC314102 |
Intermediate Similarity | 0.8467 | NPC251722 |
Intermediate Similarity | 0.8411 | NPC169433 |
Intermediate Similarity | 0.8375 | NPC41257 |
Intermediate Similarity | 0.8344 | NPC33421 |
Intermediate Similarity | 0.8333 | NPC90723 |
Intermediate Similarity | 0.8323 | NPC44773 |
Intermediate Similarity | 0.8323 | NPC215584 |
Intermediate Similarity | 0.8313 | NPC286427 |
Intermediate Similarity | 0.8228 | NPC40070 |
Intermediate Similarity | 0.8224 | NPC150259 |
Intermediate Similarity | 0.8133 | NPC194411 |
Intermediate Similarity | 0.8063 | NPC470823 |
Intermediate Similarity | 0.8037 | NPC6436 |
Intermediate Similarity | 0.8024 | NPC91895 |
Intermediate Similarity | 0.7988 | NPC37423 |
Intermediate Similarity | 0.7988 | NPC275305 |
Intermediate Similarity | 0.7962 | NPC20144 |
Intermediate Similarity | 0.7953 | NPC215795 |
Intermediate Similarity | 0.7953 | NPC176199 |
Intermediate Similarity | 0.795 | NPC216713 |
Intermediate Similarity | 0.7949 | NPC469768 |
Intermediate Similarity | 0.7949 | NPC469779 |
Intermediate Similarity | 0.7949 | NPC469784 |
Intermediate Similarity | 0.7949 | NPC469780 |
Intermediate Similarity | 0.7949 | NPC469783 |
Intermediate Similarity | 0.7949 | NPC469761 |
Intermediate Similarity | 0.7949 | NPC469767 |
Intermediate Similarity | 0.7898 | NPC469766 |
Intermediate Similarity | 0.7895 | NPC68354 |
Intermediate Similarity | 0.7885 | NPC73767 |
Intermediate Similarity | 0.7875 | NPC470111 |
Intermediate Similarity | 0.7862 | NPC285731 |
Intermediate Similarity | 0.784 | NPC470233 |
Intermediate Similarity | 0.7838 | NPC46358 |
Intermediate Similarity | 0.7829 | NPC282398 |
Intermediate Similarity | 0.7791 | NPC200214 |
Intermediate Similarity | 0.7778 | NPC53947 |
Intermediate Similarity | 0.7771 | NPC104483 |
Intermediate Similarity | 0.7771 | NPC110126 |
Intermediate Similarity | 0.7764 | NPC471957 |
Intermediate Similarity | 0.7764 | NPC21605 |
Intermediate Similarity | 0.7756 | NPC84911 |
Intermediate Similarity | 0.7753 | NPC95783 |
Intermediate Similarity | 0.7692 | NPC96102 |
Intermediate Similarity | 0.7692 | NPC29886 |
Intermediate Similarity | 0.7692 | NPC261195 |
Intermediate Similarity | 0.7683 | NPC325903 |
Intermediate Similarity | 0.7679 | NPC478182 |
Intermediate Similarity | 0.7673 | NPC473868 |
Intermediate Similarity | 0.7673 | NPC63157 |
Intermediate Similarity | 0.7661 | NPC201634 |
Intermediate Similarity | 0.7654 | NPC201380 |
Intermediate Similarity | 0.7654 | NPC477134 |
Intermediate Similarity | 0.7654 | NPC179787 |
Intermediate Similarity | 0.7651 | NPC129721 |
Intermediate Similarity | 0.7643 | NPC105127 |
Intermediate Similarity | 0.7625 | NPC477977 |
Intermediate Similarity | 0.761 | NPC59084 |
Intermediate Similarity | 0.7607 | NPC321911 |
Intermediate Similarity | 0.7593 | NPC63545 |
Intermediate Similarity | 0.7593 | NPC288838 |
Intermediate Similarity | 0.7584 | NPC48564 |
Intermediate Similarity | 0.7584 | NPC182570 |
Intermediate Similarity | 0.7584 | NPC265605 |
Intermediate Similarity | 0.7561 | NPC105818 |
Intermediate Similarity | 0.7561 | NPC24678 |
Intermediate Similarity | 0.755 | NPC122718 |
Intermediate Similarity | 0.7547 | NPC32002 |
Intermediate Similarity | 0.7547 | NPC315348 |
Intermediate Similarity | 0.7547 | NPC88097 |
Intermediate Similarity | 0.7547 | NPC316811 |
Intermediate Similarity | 0.7546 | NPC469811 |
Intermediate Similarity | 0.7545 | NPC216643 |
Intermediate Similarity | 0.7531 | NPC314372 |
Intermediate Similarity | 0.7531 | NPC86288 |
Intermediate Similarity | 0.7529 | NPC280852 |
Intermediate Similarity | 0.7516 | NPC190296 |
Intermediate Similarity | 0.7516 | NPC198988 |
Intermediate Similarity | 0.75 | NPC293487 |
Intermediate Similarity | 0.75 | NPC91958 |
Intermediate Similarity | 0.75 | NPC279081 |
Intermediate Similarity | 0.75 | NPC2949 |
Intermediate Similarity | 0.75 | NPC477591 |
Intermediate Similarity | 0.75 | NPC143603 |
Intermediate Similarity | 0.7486 | NPC248454 |
Intermediate Similarity | 0.747 | NPC469760 |
Intermediate Similarity | 0.747 | NPC259644 |
Intermediate Similarity | 0.747 | NPC25008 |
Intermediate Similarity | 0.747 | NPC469765 |
Intermediate Similarity | 0.747 | NPC469786 |
Intermediate Similarity | 0.747 | NPC469763 |
Intermediate Similarity | 0.747 | NPC73952 |
Intermediate Similarity | 0.7468 | NPC325252 |
Intermediate Similarity | 0.7442 | NPC201700 |
Intermediate Similarity | 0.744 | NPC167635 |
Intermediate Similarity | 0.744 | NPC193740 |
Intermediate Similarity | 0.7438 | NPC312092 |
Intermediate Similarity | 0.7436 | NPC82295 |
Intermediate Similarity | 0.7434 | NPC476322 |
Intermediate Similarity | 0.7432 | NPC471402 |
Intermediate Similarity | 0.7432 | NPC240136 |
Intermediate Similarity | 0.7432 | NPC297486 |
Intermediate Similarity | 0.7432 | NPC81561 |
Intermediate Similarity | 0.7425 | NPC70922 |
Intermediate Similarity | 0.7425 | NPC211572 |
Intermediate Similarity | 0.7425 | NPC80597 |
Intermediate Similarity | 0.7425 | NPC75540 |
Intermediate Similarity | 0.7425 | NPC212376 |
Intermediate Similarity | 0.7417 | NPC329825 |
Intermediate Similarity | 0.74 | NPC215519 |
Intermediate Similarity | 0.7396 | NPC221786 |
Intermediate Similarity | 0.7396 | NPC474880 |
Intermediate Similarity | 0.7396 | NPC475990 |
Intermediate Similarity | 0.7391 | NPC230002 |
Intermediate Similarity | 0.7384 | NPC478183 |
Intermediate Similarity | 0.7383 | NPC162689 |
Intermediate Similarity | 0.7383 | NPC54102 |
Intermediate Similarity | 0.7378 | NPC143872 |
Intermediate Similarity | 0.7372 | NPC69914 |
Intermediate Similarity | 0.7368 | NPC478184 |
Intermediate Similarity | 0.7368 | NPC317105 |
Intermediate Similarity | 0.7365 | NPC200743 |
Intermediate Similarity | 0.7365 | NPC476566 |
Intermediate Similarity | 0.7365 | NPC148140 |
Intermediate Similarity | 0.7353 | NPC229173 |
Intermediate Similarity | 0.7337 | NPC236711 |
Intermediate Similarity | 0.7333 | NPC477974 |
Intermediate Similarity | 0.7325 | NPC475450 |
Intermediate Similarity | 0.7321 | NPC476219 |
Intermediate Similarity | 0.7318 | NPC163055 |
Intermediate Similarity | 0.7318 | NPC19679 |
Intermediate Similarity | 0.7317 | NPC159856 |
Intermediate Similarity | 0.731 | NPC470203 |
Intermediate Similarity | 0.731 | NPC478185 |
Intermediate Similarity | 0.7308 | NPC255909 |
Intermediate Similarity | 0.7308 | NPC476131 |
Intermediate Similarity | 0.7303 | NPC300688 |
Intermediate Similarity | 0.7294 | NPC92796 |
Intermediate Similarity | 0.7294 | NPC135141 |
Intermediate Similarity | 0.7288 | NPC151939 |
Intermediate Similarity | 0.7283 | NPC49954 |
Intermediate Similarity | 0.7283 | NPC314058 |
Intermediate Similarity | 0.7283 | NPC474561 |
Intermediate Similarity | 0.7283 | NPC316018 |
Intermediate Similarity | 0.7283 | NPC56233 |
Intermediate Similarity | 0.7283 | NPC98187 |
Intermediate Similarity | 0.7283 | NPC160105 |
Intermediate Similarity | 0.7278 | NPC469785 |
Intermediate Similarity | 0.7278 | NPC476464 |
Intermediate Similarity | 0.7273 | NPC469938 |
Intermediate Similarity | 0.7262 | NPC138842 |
Intermediate Similarity | 0.7261 | NPC475428 |
Intermediate Similarity | 0.7261 | NPC22079 |
Intermediate Similarity | 0.7255 | NPC290094 |
Intermediate Similarity | 0.7251 | NPC122141 |
Intermediate Similarity | 0.7251 | NPC255229 |
Intermediate Similarity | 0.7251 | NPC470204 |
Intermediate Similarity | 0.7251 | NPC81229 |
Intermediate Similarity | 0.7246 | NPC148592 |
Intermediate Similarity | 0.7241 | NPC63751 |
Intermediate Similarity | 0.7235 | NPC469762 |
Intermediate Similarity | 0.7232 | NPC474958 |
Intermediate Similarity | 0.7226 | NPC476140 |
Intermediate Similarity | 0.7225 | NPC195507 |
Intermediate Similarity | 0.7225 | NPC2165 |
Intermediate Similarity | 0.7219 | NPC476297 |
Intermediate Similarity | 0.7219 | NPC229332 |
Intermediate Similarity | 0.7219 | NPC34844 |
Intermediate Similarity | 0.7215 | NPC179365 |
Intermediate Similarity | 0.7213 | NPC103119 |
Intermediate Similarity | 0.7212 | NPC469525 |
Intermediate Similarity | 0.7209 | NPC225018 |
Intermediate Similarity | 0.7208 | NPC27740 |
Intermediate Similarity | 0.72 | NPC32534 |
Intermediate Similarity | 0.7197 | NPC473587 |
Intermediate Similarity | 0.7189 | NPC315617 |
Intermediate Similarity | 0.7189 | NPC316359 |
Intermediate Similarity | 0.717 | NPC473930 |
Intermediate Similarity | 0.7168 | NPC311276 |
Intermediate Similarity | 0.7168 | NPC472587 |
Intermediate Similarity | 0.7168 | NPC194640 |
Intermediate Similarity | 0.716 | NPC141926 |
Intermediate Similarity | 0.7159 | NPC82331 |
Intermediate Similarity | 0.7143 | NPC218268 |
Intermediate Similarity | 0.7134 | NPC473762 |
Intermediate Similarity | 0.7119 | NPC314603 |
Intermediate Similarity | 0.7115 | NPC169625 |
Intermediate Similarity | 0.7115 | NPC250361 |
Intermediate Similarity | 0.7115 | NPC202957 |
Intermediate Similarity | 0.7111 | NPC164228 |
Intermediate Similarity | 0.711 | NPC282231 |
Intermediate Similarity | 0.711 | NPC194881 |
Intermediate Similarity | 0.7108 | NPC204141 |
Intermediate Similarity | 0.7108 | NPC470440 |
Intermediate Similarity | 0.7107 | NPC256893 |
TTD   | DIB007525 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 356.23 |
ALogP   | 0.0318 |
MLogP   | 3.55 |
XLogP   | 5.417 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 9 |
TPSA   | 33.47 |
RO5 Violation   | 1 |