Drug ID:   | NPD2021 |
Drug Name:   | E-3040 |
Molecular Formula:   | C16H17N3OS |
Canonical SMILES:   | CN=c1sc2c([nH]1)c(Cc1cccnc1)c(c(c2C)O)C |
Standard InCHI:   | InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19) |
Standard InCHIKey:   | IONAQTGMWFXHIX-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 | 0.7425 | NPC39092 |
Intermediate Similarity | 0.7391 | NPC128751 |
Intermediate Similarity | 0.7379 | NPC171171 |
Intermediate Similarity | 0.7366 | NPC204717 |
Intermediate Similarity | 0.7356 | NPC106833 |
Intermediate Similarity | 0.7356 | NPC469497 |
Intermediate Similarity | 0.733 | NPC314002 |
Intermediate Similarity | 0.7317 | NPC220765 |
Intermediate Similarity | 0.7286 | NPC99666 |
Intermediate Similarity | 0.7225 | NPC246700 |
Intermediate Similarity | 0.7195 | NPC208284 |
Intermediate Similarity | 0.7156 | NPC475070 |
Intermediate Similarity | 0.7122 | NPC184964 |
Intermediate Similarity | 0.707 | NPC77555 |
Intermediate Similarity | 0.7023 | NPC242209 |
Intermediate Similarity | 0.7004 | NPC477609 |
Remote Similarity | 0.6991 | NPC153042 |
Remote Similarity | 0.6991 | NPC156704 |
Remote Similarity | 0.6982 | NPC477111 |
Remote Similarity | 0.6965 | NPC124542 |
Remote Similarity | 0.6965 | NPC59779 |
Remote Similarity | 0.6965 | NPC471177 |
Remote Similarity | 0.694 | NPC60006 |
Remote Similarity | 0.693 | NPC307963 |
Remote Similarity | 0.6927 | NPC476167 |
Remote Similarity | 0.692 | NPC5145 |
Remote Similarity | 0.6897 | NPC245348 |
Remote Similarity | 0.6897 | NPC471178 |
Remote Similarity | 0.6893 | NPC313791 |
Remote Similarity | 0.6892 | NPC477113 |
Remote Similarity | 0.6884 | NPC324149 |
Remote Similarity | 0.6881 | NPC192315 |
Remote Similarity | 0.6878 | NPC24802 |
Remote Similarity | 0.6869 | NPC76748 |
Remote Similarity | 0.6854 | NPC46580 |
Remote Similarity | 0.6853 | NPC130570 |
Remote Similarity | 0.6847 | NPC473057 |
Remote Similarity | 0.6842 | NPC88363 |
Remote Similarity | 0.6837 | NPC92111 |
Remote Similarity | 0.6822 | NPC32771 |
Remote Similarity | 0.6822 | NPC296527 |
Remote Similarity | 0.6818 | NPC315491 |
Remote Similarity | 0.6818 | NPC45459 |
Remote Similarity | 0.6812 | NPC476041 |
Remote Similarity | 0.6812 | NPC304926 |
Remote Similarity | 0.6796 | NPC314940 |
Remote Similarity | 0.6796 | NPC473764 |
Remote Similarity | 0.6795 | NPC214980 |
Remote Similarity | 0.6789 | NPC251090 |
Remote Similarity | 0.6765 | NPC470889 |
Remote Similarity | 0.6757 | NPC211813 |
Remote Similarity | 0.6756 | NPC476465 |
Remote Similarity | 0.6754 | NPC266931 |
Remote Similarity | 0.6749 | NPC131718 |
Remote Similarity | 0.6742 | NPC213308 |
Remote Similarity | 0.6742 | NPC249040 |
Remote Similarity | 0.6742 | NPC176538 |
Remote Similarity | 0.6737 | NPC477608 |
Remote Similarity | 0.6737 | NPC477607 |
Remote Similarity | 0.6731 | NPC471294 |
Remote Similarity | 0.6723 | NPC103687 |
Remote Similarity | 0.6723 | NPC132631 |
Remote Similarity | 0.6714 | NPC248454 |
Remote Similarity | 0.6713 | NPC95783 |
Remote Similarity | 0.6711 | NPC193777 |
Remote Similarity | 0.6698 | NPC254762 |
Remote Similarity | 0.6697 | NPC329541 |
Remote Similarity | 0.6695 | NPC216221 |
Remote Similarity | 0.6681 | NPC477610 |
Remote Similarity | 0.6681 | NPC478074 |
Remote Similarity | 0.6681 | NPC18348 |
Remote Similarity | 0.6667 | NPC476124 |
Remote Similarity | 0.6667 | NPC326634 |
Remote Similarity | 0.6667 | NPC476121 |
Remote Similarity | 0.6652 | NPC77022 |
Remote Similarity | 0.6651 | NPC259545 |
Remote Similarity | 0.6651 | NPC249662 |
Remote Similarity | 0.6636 | NPC222018 |
Remote Similarity | 0.6636 | NPC190007 |
Remote Similarity | 0.6624 | NPC6215 |
Remote Similarity | 0.6623 | NPC477110 |
Remote Similarity | 0.6623 | NPC11464 |
Remote Similarity | 0.6622 | NPC274291 |
Remote Similarity | 0.6622 | NPC165349 |
Remote Similarity | 0.6622 | NPC264166 |
Remote Similarity | 0.6622 | NPC329708 |
Remote Similarity | 0.6622 | NPC47059 |
Remote Similarity | 0.6622 | NPC118832 |
Remote Similarity | 0.6622 | NPC470500 |
Remote Similarity | 0.6621 | NPC106937 |
Remote Similarity | 0.6606 | NPC474188 |
Remote Similarity | 0.6606 | NPC90229 |
Remote Similarity | 0.6605 | NPC94943 |
Remote Similarity | 0.6604 | NPC232340 |
Remote Similarity | 0.6603 | NPC252590 |
Remote Similarity | 0.6602 | NPC102423 |
Remote Similarity | 0.6596 | NPC118121 |
Remote Similarity | 0.6595 | NPC469727 |
Remote Similarity | 0.6594 | NPC9894 |
Remote Similarity | 0.6592 | NPC315957 |
Remote Similarity | 0.6589 | NPC163055 |
Remote Similarity | 0.6584 | NPC11408 |
Remote Similarity | 0.6579 | NPC476116 |
Remote Similarity | 0.6567 | NPC204446 |
Remote Similarity | 0.6567 | NPC149014 |
Remote Similarity | 0.6565 | NPC128084 |
Remote Similarity | 0.6565 | NPC316981 |
Remote Similarity | 0.6565 | NPC48353 |
Remote Similarity | 0.6565 | NPC193370 |
Remote Similarity | 0.6564 | NPC88008 |
Remote Similarity | 0.6557 | NPC96890 |
Remote Similarity | 0.6553 | NPC315214 |
Remote Similarity | 0.6553 | NPC47298 |
Remote Similarity | 0.655 | NPC309845 |
Remote Similarity | 0.6533 | NPC470678 |
Remote Similarity | 0.6532 | NPC224928 |
Remote Similarity | 0.6531 | NPC217554 |
Remote Similarity | 0.6528 | NPC476319 |
Remote Similarity | 0.6527 | NPC253580 |
Remote Similarity | 0.6526 | NPC72980 |
Remote Similarity | 0.6524 | NPC173344 |
Remote Similarity | 0.6522 | NPC32028 |
Remote Similarity | 0.6522 | NPC159319 |
Remote Similarity | 0.6522 | NPC97367 |
Remote Similarity | 0.6522 | NPC124636 |
Remote Similarity | 0.6512 | NPC212535 |
Remote Similarity | 0.6512 | NPC48938 |
Remote Similarity | 0.6509 | NPC150048 |
Remote Similarity | 0.6509 | NPC203754 |
Remote Similarity | 0.6507 | NPC80596 |
Remote Similarity | 0.6504 | NPC476098 |
Remote Similarity | 0.6504 | NPC171393 |
Remote Similarity | 0.6504 | NPC295452 |
Remote Similarity | 0.6504 | NPC200836 |
Remote Similarity | 0.6502 | NPC469765 |
Remote Similarity | 0.6502 | NPC295228 |
Remote Similarity | 0.6502 | NPC73952 |
Remote Similarity | 0.6502 | NPC469760 |
Remote Similarity | 0.6502 | NPC259644 |
Remote Similarity | 0.6502 | NPC25008 |
Remote Similarity | 0.6502 | NPC469763 |
Remote Similarity | 0.6502 | NPC469786 |
Remote Similarity | 0.6495 | NPC222592 |
Remote Similarity | 0.6495 | NPC168486 |
Remote Similarity | 0.6495 | NPC300688 |
Remote Similarity | 0.6494 | NPC251160 |
Remote Similarity | 0.6493 | NPC474409 |
Remote Similarity | 0.6486 | NPC472193 |
Remote Similarity | 0.6485 | NPC470126 |
Remote Similarity | 0.6484 | NPC3715 |
Remote Similarity | 0.6483 | NPC473317 |
Remote Similarity | 0.6479 | NPC151939 |
Remote Similarity | 0.6471 | NPC212376 |
Remote Similarity | 0.6471 | NPC75540 |
Remote Similarity | 0.6471 | NPC80597 |
Remote Similarity | 0.6471 | NPC70922 |
Remote Similarity | 0.6471 | NPC211572 |
Remote Similarity | 0.6468 | NPC255110 |
Remote Similarity | 0.6463 | NPC171787 |
Remote Similarity | 0.6459 | NPC108469 |
Remote Similarity | 0.6456 | NPC122463 |
Remote Similarity | 0.6452 | NPC284141 |
Remote Similarity | 0.645 | NPC478012 |
Remote Similarity | 0.6449 | NPC176199 |
Remote Similarity | 0.6449 | NPC215795 |
Remote Similarity | 0.6447 | NPC475841 |
Remote Similarity | 0.6447 | NPC474145 |
Remote Similarity | 0.6444 | NPC329793 |
Remote Similarity | 0.6442 | NPC194640 |
Remote Similarity | 0.6442 | NPC311276 |
Remote Similarity | 0.6441 | NPC276657 |
Remote Similarity | 0.6441 | NPC276517 |
Remote Similarity | 0.6438 | NPC472289 |
Remote Similarity | 0.6438 | NPC235076 |
Remote Similarity | 0.6435 | NPC176127 |
Remote Similarity | 0.6432 | NPC245816 |
Remote Similarity | 0.6432 | NPC475774 |
Remote Similarity | 0.6432 | NPC223427 |
Remote Similarity | 0.6432 | NPC476138 |
Remote Similarity | 0.6429 | NPC201700 |
Remote Similarity | 0.6426 | NPC23614 |
Remote Similarity | 0.6426 | NPC100079 |
Remote Similarity | 0.6422 | NPC202605 |
Remote Similarity | 0.6422 | NPC219087 |
Remote Similarity | 0.6422 | NPC112206 |
Remote Similarity | 0.6422 | NPC471603 |
Remote Similarity | 0.6419 | NPC53344 |
Remote Similarity | 0.6414 | NPC310118 |
Remote Similarity | 0.6413 | NPC13880 |
Remote Similarity | 0.641 | NPC470799 |
Remote Similarity | 0.641 | NPC469928 |
Remote Similarity | 0.641 | NPC8022 |
Remote Similarity | 0.6408 | NPC129721 |
Remote Similarity | 0.6407 | NPC188420 |
Remote Similarity | 0.6405 | NPC476451 |
Remote Similarity | 0.6404 | NPC105818 |
Remote Similarity | 0.6404 | NPC24678 |
Remote Similarity | 0.6404 | NPC285558 |
Remote Similarity | 0.6402 | NPC125597 |
Remote Similarity | 0.64 | NPC32200 |
TTD   | DIB006293 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 299.11 |
ALogP   | 1.6783 |
MLogP   | 2.67 |
XLogP   | 2.437 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 82.81 |
RO5 Violation   | 0 |