Drug ID:   | NPD6968 |
Drug Name:   | Bgt-226 |
Molecular Formula:   | C28H25F3N6O2.C4H4O4 |
Canonical SMILES:   | OC(=O)/C=CC(=O)O.COc1ccc(cn1)c1ccc2c(c1)c1c(cn2)n(c(=O)n1c1ccc(c(c1)C(F)(F)F)N1CCNCC1)C |
Standard InCHI:   | InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
Standard InCHIKey:   | YUXMAKUNSXIEKN-BTJKTKAUSA-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 | 0.7844 | NPC123976 |
Intermediate Similarity | 0.7844 | NPC167860 |
Intermediate Similarity | 0.7841 | NPC314954 |
Intermediate Similarity | 0.7808 | NPC208284 |
Intermediate Similarity | 0.7644 | NPC213530 |
Intermediate Similarity | 0.7644 | NPC193267 |
Intermediate Similarity | 0.7615 | NPC285558 |
Intermediate Similarity | 0.7593 | NPC176538 |
Intermediate Similarity | 0.7564 | NPC295228 |
Intermediate Similarity | 0.7558 | NPC232727 |
Intermediate Similarity | 0.7511 | NPC82548 |
Intermediate Similarity | 0.7477 | NPC174758 |
Intermediate Similarity | 0.7436 | NPC101543 |
Intermediate Similarity | 0.7436 | NPC469554 |
Intermediate Similarity | 0.7431 | NPC19872 |
Intermediate Similarity | 0.7409 | NPC245816 |
Intermediate Similarity | 0.7409 | NPC476138 |
Intermediate Similarity | 0.7404 | NPC180504 |
Intermediate Similarity | 0.7401 | NPC304926 |
Intermediate Similarity | 0.7401 | NPC476041 |
Intermediate Similarity | 0.7399 | NPC174672 |
Intermediate Similarity | 0.7383 | NPC92111 |
Intermediate Similarity | 0.7357 | NPC170114 |
Intermediate Similarity | 0.7354 | NPC287208 |
Intermediate Similarity | 0.7352 | NPC315957 |
Intermediate Similarity | 0.7336 | NPC76748 |
Intermediate Similarity | 0.7315 | NPC307963 |
Intermediate Similarity | 0.7313 | NPC470549 |
Intermediate Similarity | 0.7297 | NPC475070 |
Intermediate Similarity | 0.7294 | NPC267928 |
Intermediate Similarity | 0.729 | NPC296527 |
Intermediate Similarity | 0.7281 | NPC274982 |
Intermediate Similarity | 0.7273 | NPC329793 |
Intermediate Similarity | 0.7273 | NPC121772 |
Intermediate Similarity | 0.7269 | NPC324149 |
Intermediate Similarity | 0.7261 | NPC17565 |
Intermediate Similarity | 0.7257 | NPC141053 |
Intermediate Similarity | 0.7235 | NPC198673 |
Intermediate Similarity | 0.7227 | NPC287437 |
Intermediate Similarity | 0.7225 | NPC94157 |
Intermediate Similarity | 0.7225 | NPC26679 |
Intermediate Similarity | 0.7224 | NPC26543 |
Intermediate Similarity | 0.7208 | NPC30540 |
Intermediate Similarity | 0.72 | NPC476465 |
Intermediate Similarity | 0.72 | NPC477111 |
Intermediate Similarity | 0.7198 | NPC310118 |
Intermediate Similarity | 0.7195 | NPC329747 |
Intermediate Similarity | 0.7193 | NPC476287 |
Intermediate Similarity | 0.7183 | NPC284678 |
Intermediate Similarity | 0.7182 | NPC168911 |
Intermediate Similarity | 0.7175 | NPC475774 |
Intermediate Similarity | 0.7175 | NPC223427 |
Intermediate Similarity | 0.7168 | NPC185782 |
Intermediate Similarity | 0.7167 | NPC280272 |
Intermediate Similarity | 0.7149 | NPC103687 |
Intermediate Similarity | 0.7149 | NPC132631 |
Intermediate Similarity | 0.7143 | NPC329708 |
Intermediate Similarity | 0.7143 | NPC118832 |
Intermediate Similarity | 0.7143 | NPC165349 |
Intermediate Similarity | 0.7143 | NPC264166 |
Intermediate Similarity | 0.7143 | NPC274291 |
Intermediate Similarity | 0.7143 | NPC47059 |
Intermediate Similarity | 0.7137 | NPC65277 |
Intermediate Similarity | 0.7137 | NPC101350 |
Intermediate Similarity | 0.7124 | NPC475910 |
Intermediate Similarity | 0.7124 | NPC60621 |
Intermediate Similarity | 0.7119 | NPC477067 |
Intermediate Similarity | 0.7119 | NPC478082 |
Intermediate Similarity | 0.7111 | NPC470164 |
Intermediate Similarity | 0.7111 | NPC323345 |
Intermediate Similarity | 0.7111 | NPC477113 |
Intermediate Similarity | 0.7107 | NPC477861 |
Intermediate Similarity | 0.7104 | NPC239954 |
Intermediate Similarity | 0.71 | NPC305984 |
Intermediate Similarity | 0.7095 | NPC235685 |
Intermediate Similarity | 0.7091 | NPC251090 |
Intermediate Similarity | 0.7083 | NPC24802 |
Intermediate Similarity | 0.7082 | NPC472099 |
Intermediate Similarity | 0.7082 | NPC323969 |
Intermediate Similarity | 0.7072 | NPC476582 |
Intermediate Similarity | 0.7072 | NPC476578 |
Intermediate Similarity | 0.7072 | NPC4071 |
Intermediate Similarity | 0.7071 | NPC49547 |
Intermediate Similarity | 0.7067 | NPC470500 |
Intermediate Similarity | 0.7064 | NPC322482 |
Intermediate Similarity | 0.7064 | NPC122436 |
Intermediate Similarity | 0.7061 | NPC199667 |
Intermediate Similarity | 0.7061 | NPC5145 |
Intermediate Similarity | 0.7061 | NPC471304 |
Intermediate Similarity | 0.7049 | NPC478081 |
Intermediate Similarity | 0.7046 | NPC110151 |
Intermediate Similarity | 0.7043 | NPC271215 |
Intermediate Similarity | 0.7043 | NPC149471 |
Intermediate Similarity | 0.7043 | NPC266931 |
Intermediate Similarity | 0.7035 | NPC472111 |
Intermediate Similarity | 0.7033 | NPC475666 |
Intermediate Similarity | 0.7026 | NPC469727 |
Intermediate Similarity | 0.7021 | NPC216612 |
Intermediate Similarity | 0.702 | NPC142385 |
Intermediate Similarity | 0.7018 | NPC473181 |
Intermediate Similarity | 0.7014 | NPC13880 |
Intermediate Similarity | 0.7009 | NPC132642 |
Intermediate Similarity | 0.7008 | NPC477066 |
Intermediate Similarity | 0.7004 | NPC17437 |
Intermediate Similarity | 0.7004 | NPC470018 |
Intermediate Similarity | 0.7004 | NPC313189 |
Intermediate Similarity | 0.7 | NPC473180 |
Remote Similarity | 0.6992 | NPC81939 |
Remote Similarity | 0.6992 | NPC130570 |
Remote Similarity | 0.6992 | NPC208522 |
Remote Similarity | 0.6991 | NPC476581 |
Remote Similarity | 0.6991 | NPC16452 |
Remote Similarity | 0.6991 | NPC36229 |
Remote Similarity | 0.6987 | NPC290689 |
Remote Similarity | 0.6987 | NPC188420 |
Remote Similarity | 0.6987 | NPC11464 |
Remote Similarity | 0.6983 | NPC477110 |
Remote Similarity | 0.6983 | NPC470799 |
Remote Similarity | 0.6983 | NPC8022 |
Remote Similarity | 0.698 | NPC72905 |
Remote Similarity | 0.6975 | NPC74575 |
Remote Similarity | 0.6975 | NPC157931 |
Remote Similarity | 0.6975 | NPC6215 |
Remote Similarity | 0.697 | NPC478074 |
Remote Similarity | 0.6951 | NPC72211 |
Remote Similarity | 0.6946 | NPC471762 |
Remote Similarity | 0.6944 | NPC53534 |
Remote Similarity | 0.6936 | NPC477533 |
Remote Similarity | 0.6933 | NPC227908 |
Remote Similarity | 0.6933 | NPC2497 |
Remote Similarity | 0.6926 | NPC296482 |
Remote Similarity | 0.6926 | NPC251160 |
Remote Similarity | 0.6926 | NPC202768 |
Remote Similarity | 0.6926 | NPC53069 |
Remote Similarity | 0.6923 | NPC23614 |
Remote Similarity | 0.6923 | NPC100079 |
Remote Similarity | 0.6913 | NPC470020 |
Remote Similarity | 0.691 | NPC183407 |
Remote Similarity | 0.6906 | NPC243834 |
Remote Similarity | 0.6906 | NPC70956 |
Remote Similarity | 0.6903 | NPC211813 |
Remote Similarity | 0.6901 | NPC280852 |
Remote Similarity | 0.6897 | NPC469592 |
Remote Similarity | 0.6897 | NPC162530 |
Remote Similarity | 0.6897 | NPC471080 |
Remote Similarity | 0.6895 | NPC242928 |
Remote Similarity | 0.6894 | NPC292958 |
Remote Similarity | 0.6889 | NPC249040 |
Remote Similarity | 0.6889 | NPC234197 |
Remote Similarity | 0.6888 | NPC260434 |
Remote Similarity | 0.6878 | NPC99666 |
Remote Similarity | 0.6878 | NPC133140 |
Remote Similarity | 0.6878 | NPC195268 |
Remote Similarity | 0.6878 | NPC162748 |
Remote Similarity | 0.6878 | NPC476219 |
Remote Similarity | 0.6875 | NPC212213 |
Remote Similarity | 0.6875 | NPC265576 |
Remote Similarity | 0.6875 | NPC311906 |
Remote Similarity | 0.6872 | NPC53144 |
Remote Similarity | 0.6872 | NPC476518 |
Remote Similarity | 0.687 | NPC99891 |
Remote Similarity | 0.6867 | NPC235076 |
Remote Similarity | 0.6867 | NPC237740 |
Remote Similarity | 0.6867 | NPC471891 |
Remote Similarity | 0.6861 | NPC70259 |
Remote Similarity | 0.6858 | NPC31930 |
Remote Similarity | 0.6856 | NPC135549 |
Remote Similarity | 0.6853 | NPC264176 |
Remote Similarity | 0.6853 | NPC137353 |
Remote Similarity | 0.6853 | NPC471603 |
Remote Similarity | 0.6851 | NPC96321 |
Remote Similarity | 0.6851 | NPC473041 |
Remote Similarity | 0.6844 | NPC476167 |
Remote Similarity | 0.6844 | NPC477549 |
Remote Similarity | 0.684 | NPC14651 |
Remote Similarity | 0.684 | NPC121658 |
Remote Similarity | 0.6838 | NPC152768 |
Remote Similarity | 0.6838 | NPC148183 |
Remote Similarity | 0.6838 | NPC251936 |
Remote Similarity | 0.6835 | NPC473189 |
Remote Similarity | 0.6833 | NPC473185 |
Remote Similarity | 0.6833 | NPC257851 |
Remote Similarity | 0.6828 | NPC295898 |
Remote Similarity | 0.6822 | NPC46451 |
Remote Similarity | 0.682 | NPC48938 |
Remote Similarity | 0.682 | NPC176127 |
Remote Similarity | 0.6818 | NPC475253 |
Remote Similarity | 0.6818 | NPC476451 |
Remote Similarity | 0.6816 | NPC43787 |
Remote Similarity | 0.6816 | NPC205934 |
Remote Similarity | 0.6816 | NPC28945 |
Remote Similarity | 0.6816 | NPC184225 |
Remote Similarity | 0.6816 | NPC131017 |
Remote Similarity | 0.6814 | NPC11017 |
Remote Similarity | 0.6814 | NPC477019 |
Remote Similarity | 0.6812 | NPC26850 |
Remote Similarity | 0.681 | NPC242923 |
Remote Similarity | 0.6805 | NPC253580 |
Remote Similarity | 0.6805 | NPC66777 |
Remote Similarity | 0.6804 | NPC171171 |
Molecular Weight   | 534.20 |
ALogP   | 0.1601 |
MLogP   | 3.33 |
XLogP   | 4.596 |
HDA   | 7 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 73.83 |
RO5 Violation   | 0 |