Drug ID:   | NPD4440 |
Drug Name:   | |
Molecular Formula:   | C21H22N6O |
Canonical SMILES:   | CCOc1nc(nc2c1[nH]c1c2ccc(c1)c1ccncc1)N1CCNCC1 |
Standard InCHI:   | InChI=1S/C21H22N6O/c1-2-28-20-19-18(25-21(26-20)27-11-9-23-10-12-27)16-4-3-15(13-17(16)24-19)14-5-7-22-8-6-14/h3-8,13,23-24H,2,9-12H2,1H3 |
Standard InCHIKey:   | HFGHRUCCKVYFKL-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.8246 | NPC314954 |
Intermediate Similarity | 0.7966 | NPC30540 |
Intermediate Similarity | 0.7936 | NPC19872 |
Intermediate Similarity | 0.7906 | NPC469554 |
Intermediate Similarity | 0.7857 | NPC123976 |
Intermediate Similarity | 0.7857 | NPC167860 |
Intermediate Similarity | 0.783 | NPC101543 |
Intermediate Similarity | 0.7748 | NPC476138 |
Intermediate Similarity | 0.7748 | NPC245816 |
Intermediate Similarity | 0.7709 | NPC26679 |
Intermediate Similarity | 0.7598 | NPC476287 |
Intermediate Similarity | 0.7586 | NPC193267 |
Intermediate Similarity | 0.7586 | NPC213530 |
Intermediate Similarity | 0.7578 | NPC232727 |
Intermediate Similarity | 0.7577 | NPC185782 |
Intermediate Similarity | 0.7573 | NPC180504 |
Intermediate Similarity | 0.7535 | NPC284678 |
Intermediate Similarity | 0.7478 | NPC285558 |
Intermediate Similarity | 0.7477 | NPC267928 |
Intermediate Similarity | 0.7455 | NPC176538 |
Intermediate Similarity | 0.7382 | NPC8022 |
Intermediate Similarity | 0.7382 | NPC470799 |
Intermediate Similarity | 0.7379 | NPC472068 |
Intermediate Similarity | 0.7359 | NPC208284 |
Intermediate Similarity | 0.732 | NPC26543 |
Intermediate Similarity | 0.732 | NPC472067 |
Intermediate Similarity | 0.732 | NPC472031 |
Intermediate Similarity | 0.732 | NPC472066 |
Intermediate Similarity | 0.7311 | NPC130570 |
Intermediate Similarity | 0.7304 | NPC287208 |
Intermediate Similarity | 0.7301 | NPC121772 |
Intermediate Similarity | 0.7287 | NPC39092 |
Intermediate Similarity | 0.7273 | NPC160666 |
Intermediate Similarity | 0.7244 | NPC53534 |
Intermediate Similarity | 0.7224 | NPC295228 |
Intermediate Similarity | 0.7222 | NPC56271 |
Intermediate Similarity | 0.7215 | NPC292958 |
Intermediate Similarity | 0.7206 | NPC477861 |
Intermediate Similarity | 0.7203 | NPC304926 |
Intermediate Similarity | 0.7203 | NPC476041 |
Intermediate Similarity | 0.7188 | NPC84853 |
Intermediate Similarity | 0.7179 | NPC471603 |
Intermediate Similarity | 0.7171 | NPC471891 |
Intermediate Similarity | 0.7167 | NPC5145 |
Intermediate Similarity | 0.7162 | NPC472289 |
Intermediate Similarity | 0.7155 | NPC310118 |
Intermediate Similarity | 0.7155 | NPC476465 |
Intermediate Similarity | 0.7149 | NPC171393 |
Intermediate Similarity | 0.7149 | NPC295452 |
Intermediate Similarity | 0.7143 | NPC141053 |
Intermediate Similarity | 0.7143 | NPC152620 |
Intermediate Similarity | 0.7105 | NPC476167 |
Intermediate Similarity | 0.7105 | NPC187558 |
Intermediate Similarity | 0.71 | NPC475070 |
Intermediate Similarity | 0.71 | NPC470500 |
Intermediate Similarity | 0.7098 | NPC92111 |
Intermediate Similarity | 0.7091 | NPC48938 |
Intermediate Similarity | 0.7089 | NPC472027 |
Intermediate Similarity | 0.7089 | NPC251936 |
Intermediate Similarity | 0.7078 | NPC110151 |
Intermediate Similarity | 0.7078 | NPC187145 |
Intermediate Similarity | 0.7074 | NPC315957 |
Intermediate Similarity | 0.7067 | NPC324149 |
Intermediate Similarity | 0.7061 | NPC192315 |
Intermediate Similarity | 0.7061 | NPC260434 |
Intermediate Similarity | 0.7054 | NPC76748 |
Intermediate Similarity | 0.7048 | NPC13880 |
Intermediate Similarity | 0.7046 | NPC470549 |
Intermediate Similarity | 0.7034 | NPC94157 |
Intermediate Similarity | 0.7028 | NPC101350 |
Intermediate Similarity | 0.7017 | NPC170114 |
Intermediate Similarity | 0.7017 | NPC288349 |
Intermediate Similarity | 0.7016 | NPC258048 |
Intermediate Similarity | 0.7012 | NPC60621 |
Intermediate Similarity | 0.7009 | NPC296527 |
Intermediate Similarity | 0.7004 | NPC471080 |
Intermediate Similarity | 0.7004 | NPC469592 |
Remote Similarity | 0.6988 | NPC235685 |
Remote Similarity | 0.6984 | NPC316756 |
Remote Similarity | 0.6983 | NPC475774 |
Remote Similarity | 0.6979 | NPC174672 |
Remote Similarity | 0.6979 | NPC174758 |
Remote Similarity | 0.6967 | NPC132631 |
Remote Similarity | 0.6967 | NPC103687 |
Remote Similarity | 0.6962 | NPC473180 |
Remote Similarity | 0.696 | NPC307963 |
Remote Similarity | 0.696 | NPC198673 |
Remote Similarity | 0.6955 | NPC122436 |
Remote Similarity | 0.6951 | NPC115595 |
Remote Similarity | 0.6936 | NPC475910 |
Remote Similarity | 0.6933 | NPC473757 |
Remote Similarity | 0.6926 | NPC329747 |
Remote Similarity | 0.6926 | NPC329793 |
Remote Similarity | 0.6923 | NPC475253 |
Remote Similarity | 0.6923 | NPC74619 |
Remote Similarity | 0.6913 | NPC168911 |
Remote Similarity | 0.691 | NPC223427 |
Remote Similarity | 0.6907 | NPC473181 |
Remote Similarity | 0.6901 | NPC132642 |
Remote Similarity | 0.69 | NPC251090 |
Remote Similarity | 0.6895 | NPC196718 |
Remote Similarity | 0.6891 | NPC118940 |
Remote Similarity | 0.689 | NPC472434 |
Remote Similarity | 0.6888 | NPC469594 |
Remote Similarity | 0.6885 | NPC63109 |
Remote Similarity | 0.6878 | NPC123839 |
Remote Similarity | 0.6878 | NPC199667 |
Remote Similarity | 0.6864 | NPC82548 |
Remote Similarity | 0.6862 | NPC282247 |
Remote Similarity | 0.6862 | NPC162530 |
Remote Similarity | 0.6858 | NPC150447 |
Remote Similarity | 0.6855 | NPC476451 |
Remote Similarity | 0.684 | NPC239954 |
Remote Similarity | 0.684 | NPC265576 |
Remote Similarity | 0.6838 | NPC148889 |
Remote Similarity | 0.6838 | NPC81175 |
Remote Similarity | 0.6837 | NPC470203 |
Remote Similarity | 0.6829 | NPC227908 |
Remote Similarity | 0.6827 | NPC102593 |
Remote Similarity | 0.6814 | NPC254762 |
Remote Similarity | 0.681 | NPC287437 |
Remote Similarity | 0.681 | NPC18487 |
Remote Similarity | 0.6809 | NPC165349 |
Remote Similarity | 0.6809 | NPC329708 |
Remote Similarity | 0.6809 | NPC47059 |
Remote Similarity | 0.6809 | NPC118832 |
Remote Similarity | 0.6809 | NPC264166 |
Remote Similarity | 0.6809 | NPC274291 |
Remote Similarity | 0.6805 | NPC148183 |
Remote Similarity | 0.6805 | NPC274982 |
Remote Similarity | 0.6805 | NPC152768 |
Remote Similarity | 0.6802 | NPC473185 |
Remote Similarity | 0.6802 | NPC6215 |
Remote Similarity | 0.6793 | NPC266249 |
Remote Similarity | 0.6792 | NPC234078 |
Remote Similarity | 0.6792 | NPC221100 |
Remote Similarity | 0.6791 | NPC470204 |
Remote Similarity | 0.679 | NPC250178 |
Remote Similarity | 0.6787 | NPC280852 |
Remote Similarity | 0.6787 | NPC21461 |
Remote Similarity | 0.6784 | NPC242928 |
Remote Similarity | 0.6781 | NPC249040 |
Remote Similarity | 0.678 | NPC472111 |
Remote Similarity | 0.6778 | NPC242923 |
Remote Similarity | 0.6776 | NPC280272 |
Remote Similarity | 0.6774 | NPC471762 |
Remote Similarity | 0.6773 | NPC313791 |
Remote Similarity | 0.6773 | NPC24802 |
Remote Similarity | 0.6762 | NPC472099 |
Remote Similarity | 0.6756 | NPC84478 |
Remote Similarity | 0.6753 | NPC242209 |
Remote Similarity | 0.6752 | NPC267423 |
Remote Similarity | 0.6745 | NPC478082 |
Remote Similarity | 0.6745 | NPC477067 |
Remote Similarity | 0.6743 | NPC472435 |
Remote Similarity | 0.6741 | NPC161887 |
Remote Similarity | 0.6737 | NPC470505 |
Remote Similarity | 0.6736 | NPC113369 |
Remote Similarity | 0.6734 | NPC476492 |
Remote Similarity | 0.6734 | NPC475258 |
Remote Similarity | 0.6726 | NPC15102 |
Remote Similarity | 0.6726 | NPC20249 |
Remote Similarity | 0.6722 | NPC478074 |
Remote Similarity | 0.6721 | NPC17565 |
Remote Similarity | 0.6712 | NPC224764 |
Remote Similarity | 0.671 | NPC43787 |
Remote Similarity | 0.671 | NPC205934 |
Remote Similarity | 0.6708 | NPC305984 |
Remote Similarity | 0.6707 | NPC66777 |
Remote Similarity | 0.6707 | NPC216612 |
Remote Similarity | 0.6706 | NPC99891 |
Remote Similarity | 0.6706 | NPC182222 |
Remote Similarity | 0.6695 | NPC469589 |
Remote Similarity | 0.6695 | NPC72211 |
Remote Similarity | 0.6694 | NPC86078 |
Remote Similarity | 0.6694 | NPC2497 |
Remote Similarity | 0.6694 | NPC50511 |
Remote Similarity | 0.6682 | NPC164664 |
Remote Similarity | 0.6681 | NPC95783 |
Remote Similarity | 0.6681 | NPC70259 |
Remote Similarity | 0.6681 | NPC166492 |
Remote Similarity | 0.6681 | NPC470586 |
Remote Similarity | 0.6681 | NPC473362 |
Remote Similarity | 0.668 | NPC63971 |
Remote Similarity | 0.668 | NPC91868 |
Remote Similarity | 0.668 | NPC478081 |
Remote Similarity | 0.668 | NPC65277 |
Remote Similarity | 0.6667 | NPC107160 |
Remote Similarity | 0.6667 | NPC472436 |
Remote Similarity | 0.6667 | NPC477110 |
Remote Similarity | 0.6667 | NPC470502 |
Remote Similarity | 0.6667 | NPC219963 |
Remote Similarity | 0.6667 | NPC257851 |
Remote Similarity | 0.6667 | NPC474798 |
Remote Similarity | 0.6667 | NPC478006 |
Remote Similarity | 0.6667 | NPC317054 |
Remote Similarity | 0.6667 | NPC471506 |
Remote Similarity | 0.6667 | NPC470930 |
Remote Similarity | 0.6667 | NPC157931 |
Remote Similarity | 0.6667 | NPC11464 |
Molecular Weight   | 374.19 |
ALogP   | -0.5826 |
MLogP   | 3 |
XLogP   | 2.47 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 5 |
TPSA   | 78.96 |
RO5 Violation   | 0 |