Drug ID:   | NPD6473 |
Drug Name:   | 2018682 |
Molecular Formula:   | C26H24F3N3O2 |
Canonical SMILES:   | OC[C@@](c1ncc([nH]1)c1ccc(c(c1)C(F)(F)F)OCc1ccc(cc1)c1ccccc1)(N)C |
Standard InCHI:   | InChI=1S/C26H24F3N3O2/c1-25(30,16-33)24-31-14-22(32-24)20-11-12-23(21(13-20)26(27,28)29)34-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14,33H,15-16,30H2,1H3,(H,31,32)/t25-/m0/s1 |
Standard InCHIKey:   | NQPNQYMFNRJFNX-VWLOTQADSA-N |
Max Developmental Stage:   | Phase 1 |
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 |
---|---|---|
Intermediate Similarity | 0.8063 | NPC471603 |
Intermediate Similarity | 0.7768 | NPC187145 |
Intermediate Similarity | 0.7696 | NPC213530 |
Intermediate Similarity | 0.7696 | NPC193267 |
Intermediate Similarity | 0.7655 | NPC167860 |
Intermediate Similarity | 0.7655 | NPC123976 |
Intermediate Similarity | 0.7613 | NPC232727 |
Intermediate Similarity | 0.7544 | NPC242923 |
Intermediate Similarity | 0.7511 | NPC285558 |
Intermediate Similarity | 0.75 | NPC11464 |
Intermediate Similarity | 0.7489 | NPC170114 |
Intermediate Similarity | 0.7479 | NPC310118 |
Intermediate Similarity | 0.7478 | NPC476106 |
Intermediate Similarity | 0.7468 | NPC110151 |
Intermediate Similarity | 0.7446 | NPC470549 |
Intermediate Similarity | 0.7434 | NPC470500 |
Intermediate Similarity | 0.7424 | NPC5145 |
Intermediate Similarity | 0.7422 | NPC291535 |
Intermediate Similarity | 0.7422 | NPC475112 |
Intermediate Similarity | 0.7422 | NPC475085 |
Intermediate Similarity | 0.7411 | NPC176538 |
Intermediate Similarity | 0.7399 | NPC72211 |
Intermediate Similarity | 0.7393 | NPC308906 |
Intermediate Similarity | 0.7391 | NPC208284 |
Intermediate Similarity | 0.7389 | NPC223427 |
Intermediate Similarity | 0.7387 | NPC251090 |
Intermediate Similarity | 0.7375 | NPC160666 |
Intermediate Similarity | 0.7354 | NPC70956 |
Intermediate Similarity | 0.7354 | NPC243834 |
Intermediate Similarity | 0.7342 | NPC130570 |
Intermediate Similarity | 0.7331 | NPC60621 |
Intermediate Similarity | 0.7309 | NPC70259 |
Intermediate Similarity | 0.7297 | NPC307963 |
Intermediate Similarity | 0.7265 | NPC11408 |
Intermediate Similarity | 0.7265 | NPC43787 |
Intermediate Similarity | 0.7265 | NPC205934 |
Intermediate Similarity | 0.7261 | NPC476465 |
Intermediate Similarity | 0.7258 | NPC284141 |
Intermediate Similarity | 0.7257 | NPC19872 |
Intermediate Similarity | 0.7254 | NPC295228 |
Intermediate Similarity | 0.7253 | NPC266931 |
Intermediate Similarity | 0.7252 | NPC324149 |
Intermediate Similarity | 0.7238 | NPC125597 |
Intermediate Similarity | 0.7237 | NPC245816 |
Intermediate Similarity | 0.7237 | NPC162484 |
Intermediate Similarity | 0.7237 | NPC476138 |
Intermediate Similarity | 0.7225 | NPC267423 |
Intermediate Similarity | 0.721 | NPC26679 |
Intermediate Similarity | 0.7206 | NPC217554 |
Intermediate Similarity | 0.7205 | NPC475070 |
Intermediate Similarity | 0.7202 | NPC469554 |
Intermediate Similarity | 0.7198 | NPC113369 |
Intermediate Similarity | 0.7195 | NPC30540 |
Intermediate Similarity | 0.7186 | NPC475910 |
Intermediate Similarity | 0.7185 | NPC473317 |
Intermediate Similarity | 0.7185 | NPC477532 |
Intermediate Similarity | 0.7181 | NPC121772 |
Intermediate Similarity | 0.7179 | NPC469592 |
Intermediate Similarity | 0.7179 | NPC471080 |
Intermediate Similarity | 0.7179 | NPC476287 |
Intermediate Similarity | 0.7178 | NPC473185 |
Intermediate Similarity | 0.7177 | NPC171393 |
Intermediate Similarity | 0.7177 | NPC295452 |
Intermediate Similarity | 0.7176 | NPC63109 |
Intermediate Similarity | 0.7162 | NPC76748 |
Intermediate Similarity | 0.7156 | NPC13880 |
Intermediate Similarity | 0.7149 | NPC477806 |
Intermediate Similarity | 0.7149 | NPC314954 |
Intermediate Similarity | 0.7149 | NPC477805 |
Intermediate Similarity | 0.7149 | NPC477795 |
Intermediate Similarity | 0.7149 | NPC477796 |
Intermediate Similarity | 0.7143 | NPC132642 |
Intermediate Similarity | 0.7143 | NPC477533 |
Intermediate Similarity | 0.7137 | NPC48353 |
Intermediate Similarity | 0.713 | NPC92111 |
Intermediate Similarity | 0.7119 | NPC8022 |
Intermediate Similarity | 0.7119 | NPC470799 |
Intermediate Similarity | 0.7117 | NPC296527 |
Intermediate Similarity | 0.7108 | NPC39092 |
Intermediate Similarity | 0.7101 | NPC473179 |
Intermediate Similarity | 0.7098 | NPC99666 |
Intermediate Similarity | 0.709 | NPC475253 |
Intermediate Similarity | 0.7082 | NPC185782 |
Intermediate Similarity | 0.708 | NPC242209 |
Intermediate Similarity | 0.7074 | NPC476044 |
Intermediate Similarity | 0.7069 | NPC193777 |
Intermediate Similarity | 0.7064 | NPC316981 |
Intermediate Similarity | 0.7061 | NPC101543 |
Intermediate Similarity | 0.7059 | NPC469594 |
Intermediate Similarity | 0.7056 | NPC101350 |
Intermediate Similarity | 0.7054 | NPC122436 |
Intermediate Similarity | 0.7035 | NPC131017 |
Intermediate Similarity | 0.7034 | NPC478074 |
Intermediate Similarity | 0.7031 | NPC329747 |
Intermediate Similarity | 0.7016 | NPC235685 |
Intermediate Similarity | 0.7014 | NPC84478 |
Intermediate Similarity | 0.7012 | NPC316756 |
Intermediate Similarity | 0.7009 | NPC174758 |
Intermediate Similarity | 0.7009 | NPC209769 |
Intermediate Similarity | 0.7009 | NPC201697 |
Intermediate Similarity | 0.7008 | NPC472066 |
Intermediate Similarity | 0.7008 | NPC472031 |
Intermediate Similarity | 0.7008 | NPC252251 |
Intermediate Similarity | 0.7008 | NPC472067 |
Remote Similarity | 0.6996 | NPC46580 |
Remote Similarity | 0.6996 | NPC227908 |
Remote Similarity | 0.6992 | NPC94157 |
Remote Similarity | 0.6987 | NPC128823 |
Remote Similarity | 0.6983 | NPC470930 |
Remote Similarity | 0.698 | NPC56271 |
Remote Similarity | 0.6969 | NPC91868 |
Remote Similarity | 0.6969 | NPC63971 |
Remote Similarity | 0.6966 | NPC470931 |
Remote Similarity | 0.6964 | NPC180504 |
Remote Similarity | 0.696 | NPC477861 |
Remote Similarity | 0.6958 | NPC250178 |
Remote Similarity | 0.6951 | NPC477531 |
Remote Similarity | 0.6951 | NPC260434 |
Remote Similarity | 0.6948 | NPC473183 |
Remote Similarity | 0.6942 | NPC470501 |
Remote Similarity | 0.694 | NPC475774 |
Remote Similarity | 0.6937 | NPC284678 |
Remote Similarity | 0.6936 | NPC174672 |
Remote Similarity | 0.6935 | NPC473184 |
Remote Similarity | 0.6929 | NPC86078 |
Remote Similarity | 0.6926 | NPC319232 |
Remote Similarity | 0.6926 | NPC24370 |
Remote Similarity | 0.692 | NPC294620 |
Remote Similarity | 0.692 | NPC473180 |
Remote Similarity | 0.6913 | NPC476167 |
Remote Similarity | 0.6913 | NPC18487 |
Remote Similarity | 0.6912 | NPC477633 |
Remote Similarity | 0.6911 | NPC209174 |
Remote Similarity | 0.6906 | NPC94943 |
Remote Similarity | 0.6901 | NPC17305 |
Remote Similarity | 0.6901 | NPC470502 |
Remote Similarity | 0.69 | NPC267928 |
Remote Similarity | 0.6892 | NPC48938 |
Remote Similarity | 0.6886 | NPC280638 |
Remote Similarity | 0.6885 | NPC471615 |
Remote Similarity | 0.6885 | NPC478006 |
Remote Similarity | 0.6875 | NPC476041 |
Remote Similarity | 0.6875 | NPC304926 |
Remote Similarity | 0.6872 | NPC280964 |
Remote Similarity | 0.6872 | NPC118121 |
Remote Similarity | 0.6872 | NPC114335 |
Remote Similarity | 0.6872 | NPC141915 |
Remote Similarity | 0.687 | NPC471762 |
Remote Similarity | 0.687 | NPC192315 |
Remote Similarity | 0.6865 | NPC99891 |
Remote Similarity | 0.6864 | NPC469589 |
Remote Similarity | 0.6863 | NPC472068 |
Remote Similarity | 0.6862 | NPC235076 |
Remote Similarity | 0.6861 | NPC190007 |
Remote Similarity | 0.686 | NPC314882 |
Remote Similarity | 0.6857 | NPC2497 |
Remote Similarity | 0.685 | NPC78609 |
Remote Similarity | 0.6849 | NPC202605 |
Remote Similarity | 0.6849 | NPC112206 |
Remote Similarity | 0.6849 | NPC251160 |
Remote Similarity | 0.6846 | NPC23614 |
Remote Similarity | 0.6846 | NPC258048 |
Remote Similarity | 0.6846 | NPC100079 |
Remote Similarity | 0.6846 | NPC303658 |
Remote Similarity | 0.6844 | NPC470503 |
Remote Similarity | 0.6842 | NPC115595 |
Remote Similarity | 0.6838 | NPC36229 |
Remote Similarity | 0.6838 | NPC16452 |
Remote Similarity | 0.6838 | NPC476581 |
Remote Similarity | 0.6835 | NPC199667 |
Remote Similarity | 0.6833 | NPC274982 |
Remote Similarity | 0.6833 | NPC288349 |
Remote Similarity | 0.6831 | NPC198503 |
Remote Similarity | 0.683 | NPC314002 |
Remote Similarity | 0.683 | NPC478009 |
Remote Similarity | 0.683 | NPC478010 |
Remote Similarity | 0.6828 | NPC77101 |
Remote Similarity | 0.6827 | NPC255800 |
Remote Similarity | 0.6827 | NPC96584 |
Remote Similarity | 0.6822 | NPC82548 |
Remote Similarity | 0.682 | NPC74619 |
Remote Similarity | 0.682 | NPC150447 |
Remote Similarity | 0.682 | NPC282247 |
Remote Similarity | 0.6816 | NPC176127 |
Remote Similarity | 0.6816 | NPC212535 |
Remote Similarity | 0.681 | NPC315957 |
Remote Similarity | 0.681 | NPC11017 |
Remote Similarity | 0.6809 | NPC472111 |
Remote Similarity | 0.6805 | NPC12100 |
Remote Similarity | 0.6803 | NPC280272 |
Remote Similarity | 0.68 | NPC171171 |
Remote Similarity | 0.6798 | NPC133140 |
Remote Similarity | 0.6798 | NPC195268 |
Remote Similarity | 0.6793 | NPC473181 |
Remote Similarity | 0.6792 | NPC315467 |
Remote Similarity | 0.679 | NPC174049 |
Remote Similarity | 0.679 | NPC150239 |
Remote Similarity | 0.6789 | NPC202503 |
Remote Similarity | 0.6786 | NPC204717 |
Remote Similarity | 0.6778 | NPC296482 |
TTD   | DIB008395 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 467.18 |
ALogP   | -0.5088 |
MLogP   | 3.44 |
XLogP   | 8.555 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 14 |
TPSA   | 84.16 |
RO5 Violation   | 1 |