Drug ID:   | NPD2794 |
Drug Name:   | UD-CG-212 |
Molecular Formula:   | C18H16N4O2 |
Canonical SMILES:   | Oc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)C1=NN=C(CC1C)O |
Standard InCHI:   | InChI=1S/C18H16N4O2/c1-10-8-16(24)21-22-17(10)12-4-7-14-15(9-12)20-18(19-14)11-2-5-13(23)6-3-11/h2-7,9-10,23H,8H2,1H3,(H,19,20)(H,21,24) |
Standard InCHIKey:   | QOAXSEARPHDXFC-UHFFFAOYSA-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 |
---|---|---|
Intermediate Similarity | 0.8341 | NPC471603 |
Intermediate Similarity | 0.7706 | NPC130570 |
Intermediate Similarity | 0.7626 | NPC144114 |
Intermediate Similarity | 0.7602 | NPC187145 |
Intermediate Similarity | 0.76 | NPC94943 |
Intermediate Similarity | 0.757 | NPC294620 |
Intermediate Similarity | 0.755 | NPC190007 |
Intermediate Similarity | 0.7525 | NPC72980 |
Intermediate Similarity | 0.7524 | NPC223427 |
Intermediate Similarity | 0.75 | NPC212535 |
Intermediate Similarity | 0.7488 | NPC246700 |
Intermediate Similarity | 0.7488 | NPC153042 |
Intermediate Similarity | 0.7437 | NPC88363 |
Intermediate Similarity | 0.7379 | NPC324149 |
Intermediate Similarity | 0.7363 | NPC477891 |
Intermediate Similarity | 0.734 | NPC114209 |
Intermediate Similarity | 0.7323 | NPC208060 |
Intermediate Similarity | 0.7321 | NPC70956 |
Intermediate Similarity | 0.7321 | NPC243834 |
Intermediate Similarity | 0.7317 | NPC128751 |
Intermediate Similarity | 0.7311 | NPC291535 |
Intermediate Similarity | 0.7311 | NPC475112 |
Intermediate Similarity | 0.7311 | NPC475085 |
Intermediate Similarity | 0.7295 | NPC99666 |
Intermediate Similarity | 0.7285 | NPC48317 |
Intermediate Similarity | 0.7284 | NPC295452 |
Intermediate Similarity | 0.7284 | NPC171393 |
Intermediate Similarity | 0.7282 | NPC469497 |
Intermediate Similarity | 0.7282 | NPC106833 |
Intermediate Similarity | 0.7273 | NPC476688 |
Intermediate Similarity | 0.7273 | NPC476686 |
Intermediate Similarity | 0.7273 | NPC105758 |
Intermediate Similarity | 0.7244 | NPC2497 |
Intermediate Similarity | 0.7243 | NPC475070 |
Intermediate Similarity | 0.7236 | NPC474409 |
Intermediate Similarity | 0.722 | NPC314573 |
Intermediate Similarity | 0.722 | NPC473317 |
Intermediate Similarity | 0.721 | NPC39092 |
Intermediate Similarity | 0.7208 | NPC63109 |
Intermediate Similarity | 0.719 | NPC242209 |
Intermediate Similarity | 0.7189 | NPC476116 |
Intermediate Similarity | 0.7176 | NPC193777 |
Intermediate Similarity | 0.7172 | NPC278874 |
Intermediate Similarity | 0.7169 | NPC48353 |
Intermediate Similarity | 0.7163 | NPC470500 |
Intermediate Similarity | 0.7143 | NPC195314 |
Intermediate Similarity | 0.7136 | NPC249040 |
Intermediate Similarity | 0.7124 | NPC125597 |
Intermediate Similarity | 0.7123 | NPC242923 |
Intermediate Similarity | 0.7089 | NPC18487 |
Intermediate Similarity | 0.7078 | NPC5145 |
Intermediate Similarity | 0.7054 | NPC250178 |
Intermediate Similarity | 0.7051 | NPC476106 |
Intermediate Similarity | 0.7042 | NPC306376 |
Intermediate Similarity | 0.7042 | NPC72211 |
Intermediate Similarity | 0.704 | NPC304926 |
Intermediate Similarity | 0.704 | NPC476041 |
Intermediate Similarity | 0.7035 | NPC220851 |
Intermediate Similarity | 0.7029 | NPC472067 |
Intermediate Similarity | 0.7029 | NPC472066 |
Intermediate Similarity | 0.7029 | NPC472031 |
Intermediate Similarity | 0.7028 | NPC70259 |
Intermediate Similarity | 0.7019 | NPC46580 |
Intermediate Similarity | 0.7013 | NPC132329 |
Intermediate Similarity | 0.7005 | NPC314002 |
Remote Similarity | 0.6996 | NPC183407 |
Remote Similarity | 0.6995 | NPC474188 |
Remote Similarity | 0.6987 | NPC323244 |
Remote Similarity | 0.6981 | NPC280638 |
Remote Similarity | 0.6981 | NPC43787 |
Remote Similarity | 0.6981 | NPC205934 |
Remote Similarity | 0.6978 | NPC193267 |
Remote Similarity | 0.6978 | NPC213530 |
Remote Similarity | 0.6971 | NPC171171 |
Remote Similarity | 0.697 | NPC224632 |
Remote Similarity | 0.6957 | NPC204717 |
Remote Similarity | 0.6957 | NPC84478 |
Remote Similarity | 0.6942 | NPC314394 |
Remote Similarity | 0.6936 | NPC30540 |
Remote Similarity | 0.693 | NPC476167 |
Remote Similarity | 0.6916 | NPC77555 |
Remote Similarity | 0.6913 | NPC470126 |
Remote Similarity | 0.6908 | NPC220765 |
Remote Similarity | 0.6906 | NPC282247 |
Remote Similarity | 0.6905 | NPC230805 |
Remote Similarity | 0.6901 | NPC276517 |
Remote Similarity | 0.6897 | NPC34508 |
Remote Similarity | 0.6892 | NPC9894 |
Remote Similarity | 0.6892 | NPC23294 |
Remote Similarity | 0.6884 | NPC192315 |
Remote Similarity | 0.6881 | NPC162484 |
Remote Similarity | 0.6878 | NPC201697 |
Remote Similarity | 0.6869 | NPC300238 |
Remote Similarity | 0.6867 | NPC328924 |
Remote Similarity | 0.6856 | NPC288445 |
Remote Similarity | 0.6853 | NPC141353 |
Remote Similarity | 0.6852 | NPC128823 |
Remote Similarity | 0.685 | NPC159319 |
Remote Similarity | 0.6847 | NPC303951 |
Remote Similarity | 0.6844 | NPC74969 |
Remote Similarity | 0.6844 | NPC62995 |
Remote Similarity | 0.6844 | NPC330009 |
Remote Similarity | 0.6844 | NPC322064 |
Remote Similarity | 0.6842 | NPC476319 |
Remote Similarity | 0.6842 | NPC477532 |
Remote Similarity | 0.6838 | NPC77101 |
Remote Similarity | 0.6835 | NPC199277 |
Remote Similarity | 0.6835 | NPC135887 |
Remote Similarity | 0.6833 | NPC475910 |
Remote Similarity | 0.6833 | NPC39679 |
Remote Similarity | 0.6829 | NPC74619 |
Remote Similarity | 0.6828 | NPC473179 |
Remote Similarity | 0.6827 | NPC176127 |
Remote Similarity | 0.6825 | NPC472289 |
Remote Similarity | 0.6824 | NPC160666 |
Remote Similarity | 0.6822 | NPC131017 |
Remote Similarity | 0.682 | NPC329747 |
Remote Similarity | 0.6818 | NPC51854 |
Remote Similarity | 0.6814 | NPC259545 |
Remote Similarity | 0.6814 | NPC293151 |
Remote Similarity | 0.6812 | NPC280272 |
Remote Similarity | 0.681 | NPC252251 |
Remote Similarity | 0.6809 | NPC208898 |
Remote Similarity | 0.6809 | NPC216159 |
Remote Similarity | 0.6804 | NPC53144 |
Remote Similarity | 0.6802 | NPC209769 |
Remote Similarity | 0.68 | NPC16667 |
Remote Similarity | 0.6798 | NPC280548 |
Remote Similarity | 0.6796 | NPC96890 |
Remote Similarity | 0.6796 | NPC184964 |
Remote Similarity | 0.6789 | NPC232727 |
Remote Similarity | 0.6789 | NPC476044 |
Remote Similarity | 0.6789 | NPC267423 |
Remote Similarity | 0.6781 | NPC209174 |
Remote Similarity | 0.6777 | NPC9729 |
Remote Similarity | 0.6777 | NPC254762 |
Remote Similarity | 0.6773 | NPC285558 |
Remote Similarity | 0.6771 | NPC42483 |
Remote Similarity | 0.6771 | NPC199667 |
Remote Similarity | 0.6771 | NPC167860 |
Remote Similarity | 0.6771 | NPC123976 |
Remote Similarity | 0.6768 | NPC285469 |
Remote Similarity | 0.6767 | NPC6215 |
Remote Similarity | 0.6766 | NPC32028 |
Remote Similarity | 0.6763 | NPC270009 |
Remote Similarity | 0.6757 | NPC476465 |
Remote Similarity | 0.6757 | NPC86834 |
Remote Similarity | 0.6757 | NPC210828 |
Remote Similarity | 0.6757 | NPC71238 |
Remote Similarity | 0.6756 | NPC266931 |
Remote Similarity | 0.6756 | NPC471080 |
Remote Similarity | 0.6756 | NPC469592 |
Remote Similarity | 0.6754 | NPC308906 |
Remote Similarity | 0.6752 | NPC477531 |
Remote Similarity | 0.674 | NPC27041 |
Remote Similarity | 0.6738 | NPC253580 |
Remote Similarity | 0.6738 | NPC471762 |
Remote Similarity | 0.6736 | NPC472068 |
Remote Similarity | 0.6735 | NPC314882 |
Remote Similarity | 0.6732 | NPC471294 |
Remote Similarity | 0.6731 | NPC477633 |
Remote Similarity | 0.6727 | NPC476098 |
Remote Similarity | 0.6726 | NPC473181 |
Remote Similarity | 0.6725 | NPC86078 |
Remote Similarity | 0.6724 | NPC214142 |
Remote Similarity | 0.6724 | NPC103687 |
Remote Similarity | 0.6724 | NPC24370 |
Remote Similarity | 0.6724 | NPC132631 |
Remote Similarity | 0.6724 | NPC319232 |
Remote Similarity | 0.6722 | NPC160898 |
Remote Similarity | 0.6716 | NPC315214 |
Remote Similarity | 0.6716 | NPC164664 |
Remote Similarity | 0.6716 | NPC47298 |
Remote Similarity | 0.6711 | NPC128084 |
Remote Similarity | 0.671 | NPC51388 |
Remote Similarity | 0.6709 | NPC295228 |
Remote Similarity | 0.6709 | NPC326363 |
Remote Similarity | 0.6699 | NPC317054 |
Remote Similarity | 0.6699 | NPC192270 |
Remote Similarity | 0.6696 | NPC469928 |
Remote Similarity | 0.6695 | NPC261251 |
Remote Similarity | 0.6695 | NPC124920 |
Remote Similarity | 0.6695 | NPC34580 |
Remote Similarity | 0.6695 | NPC118559 |
Remote Similarity | 0.6695 | NPC304307 |
Remote Similarity | 0.6684 | NPC124005 |
Remote Similarity | 0.6683 | NPC184476 |
Remote Similarity | 0.6683 | NPC232340 |
Remote Similarity | 0.6682 | NPC156704 |
Remote Similarity | 0.6682 | NPC211813 |
Remote Similarity | 0.6681 | NPC478074 |
Remote Similarity | 0.6681 | NPC31700 |
Remote Similarity | 0.668 | NPC117980 |
Remote Similarity | 0.6667 | NPC63751 |
Remote Similarity | 0.6667 | NPC100547 |
Remote Similarity | 0.6667 | NPC470501 |
Remote Similarity | 0.6667 | NPC19679 |
Remote Similarity | 0.6667 | NPC242928 |
Remote Similarity | 0.6667 | NPC54981 |
Remote Similarity | 0.6667 | NPC176538 |
TTD   | DIB010019 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 320.13 |
ALogP   | -0.7383 |
MLogP   | 2.78 |
XLogP   | 3.579 |
HDA   | 5 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 93.86 |
RO5 Violation   | 0 |