Drug ID:   | NPD6481 |
Drug Name:   | |
Molecular Formula:   | C26H25BrN4O3 |
Canonical SMILES:   | OC(=O)[C@@H](NC1=C(Br)C(=O)C21CCCCC2)Cc1ccc(cc1)Nc1nccc2c1cncc2 |
Standard InCHI:   | InChI=1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)/t20-/m0/s1 |
Standard InCHIKey:   | KYHVWHYLKOHLKA-FQEVSTJZSA-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 | 0.724 | NPC177996 |
Intermediate Similarity | 0.724 | NPC147983 |
Intermediate Similarity | 0.7182 | NPC471193 |
Intermediate Similarity | 0.7182 | NPC471194 |
Intermediate Similarity | 0.7143 | NPC157583 |
Intermediate Similarity | 0.7136 | NPC72956 |
Intermediate Similarity | 0.7136 | NPC467063 |
Intermediate Similarity | 0.7104 | NPC6865 |
Intermediate Similarity | 0.7104 | NPC153980 |
Intermediate Similarity | 0.7081 | NPC321708 |
Intermediate Similarity | 0.7009 | NPC471192 |
Intermediate Similarity | 0.7005 | NPC328318 |
Intermediate Similarity | 0.7005 | NPC328596 |
Remote Similarity | 0.6942 | NPC248041 |
Remote Similarity | 0.6942 | NPC283219 |
Remote Similarity | 0.6942 | NPC213468 |
Remote Similarity | 0.6942 | NPC126709 |
Remote Similarity | 0.6941 | NPC88115 |
Remote Similarity | 0.693 | NPC262898 |
Remote Similarity | 0.6923 | NPC116555 |
Remote Similarity | 0.692 | NPC317752 |
Remote Similarity | 0.6919 | NPC255909 |
Remote Similarity | 0.6919 | NPC103119 |
Remote Similarity | 0.6912 | NPC477976 |
Remote Similarity | 0.6909 | NPC317373 |
Remote Similarity | 0.6903 | NPC267811 |
Remote Similarity | 0.6901 | NPC216550 |
Remote Similarity | 0.6898 | NPC34837 |
Remote Similarity | 0.6893 | NPC237188 |
Remote Similarity | 0.6884 | NPC179701 |
Remote Similarity | 0.688 | NPC935 |
Remote Similarity | 0.688 | NPC267078 |
Remote Similarity | 0.6878 | NPC203468 |
Remote Similarity | 0.6878 | NPC149155 |
Remote Similarity | 0.6878 | NPC110500 |
Remote Similarity | 0.6875 | NPC318299 |
Remote Similarity | 0.6875 | NPC470702 |
Remote Similarity | 0.6875 | NPC473218 |
Remote Similarity | 0.6864 | NPC473376 |
Remote Similarity | 0.6864 | NPC327592 |
Remote Similarity | 0.6862 | NPC295452 |
Remote Similarity | 0.6862 | NPC171393 |
Remote Similarity | 0.6853 | NPC476491 |
Remote Similarity | 0.6851 | NPC474357 |
Remote Similarity | 0.6849 | NPC106757 |
Remote Similarity | 0.6845 | NPC267885 |
Remote Similarity | 0.6844 | NPC470703 |
Remote Similarity | 0.6828 | NPC469727 |
Remote Similarity | 0.6825 | NPC94752 |
Remote Similarity | 0.6825 | NPC235684 |
Remote Similarity | 0.6822 | NPC47190 |
Remote Similarity | 0.6812 | NPC145885 |
Remote Similarity | 0.6812 | NPC14113 |
Remote Similarity | 0.6812 | NPC84827 |
Remote Similarity | 0.681 | NPC285923 |
Remote Similarity | 0.6798 | NPC473310 |
Remote Similarity | 0.6795 | NPC116622 |
Remote Similarity | 0.6795 | NPC477175 |
Remote Similarity | 0.6795 | NPC470730 |
Remote Similarity | 0.6784 | NPC470731 |
Remote Similarity | 0.6774 | NPC167710 |
Remote Similarity | 0.6766 | NPC470323 |
Remote Similarity | 0.6766 | NPC475969 |
Remote Similarity | 0.6766 | NPC475859 |
Remote Similarity | 0.6758 | NPC252338 |
Remote Similarity | 0.6757 | NPC472064 |
Remote Similarity | 0.6744 | NPC473342 |
Remote Similarity | 0.6744 | NPC477167 |
Remote Similarity | 0.6743 | NPC265576 |
Remote Similarity | 0.6737 | NPC165743 |
Remote Similarity | 0.6726 | NPC207020 |
Remote Similarity | 0.6724 | NPC229893 |
Remote Similarity | 0.6724 | NPC476817 |
Remote Similarity | 0.6715 | NPC469938 |
Remote Similarity | 0.6707 | NPC74619 |
Remote Similarity | 0.6697 | NPC227582 |
Remote Similarity | 0.6697 | NPC476874 |
Remote Similarity | 0.6696 | NPC54744 |
Remote Similarity | 0.6683 | NPC78020 |
Remote Similarity | 0.6682 | NPC157828 |
Remote Similarity | 0.6682 | NPC195239 |
Remote Similarity | 0.6667 | NPC62749 |
Remote Similarity | 0.6652 | NPC475736 |
Remote Similarity | 0.6652 | NPC281049 |
Remote Similarity | 0.6652 | NPC243850 |
Remote Similarity | 0.6652 | NPC64216 |
Remote Similarity | 0.6651 | NPC15573 |
Remote Similarity | 0.6651 | NPC183662 |
Remote Similarity | 0.6651 | NPC284775 |
Remote Similarity | 0.6651 | NPC11445 |
Remote Similarity | 0.6651 | NPC217372 |
Remote Similarity | 0.6619 | NPC55772 |
Remote Similarity | 0.6619 | NPC219336 |
Remote Similarity | 0.6617 | NPC74357 |
Remote Similarity | 0.6607 | NPC471191 |
Remote Similarity | 0.6607 | NPC472065 |
Remote Similarity | 0.6607 | NPC475288 |
Remote Similarity | 0.6602 | NPC63751 |
Remote Similarity | 0.6595 | NPC272174 |
Remote Similarity | 0.6594 | NPC237740 |
Remote Similarity | 0.6593 | NPC478158 |
Remote Similarity | 0.6593 | NPC472070 |
Remote Similarity | 0.6591 | NPC474916 |
Remote Similarity | 0.659 | NPC304187 |
Remote Similarity | 0.659 | NPC477166 |
Remote Similarity | 0.6585 | NPC477975 |
Remote Similarity | 0.6584 | NPC213914 |
Remote Similarity | 0.6582 | NPC470729 |
Remote Similarity | 0.6582 | NPC477176 |
Remote Similarity | 0.6581 | NPC130570 |
Remote Similarity | 0.6575 | NPC472116 |
Remote Similarity | 0.6575 | NPC128244 |
Remote Similarity | 0.6573 | NPC228835 |
Remote Similarity | 0.6573 | NPC471536 |
Remote Similarity | 0.6573 | NPC477003 |
Remote Similarity | 0.6571 | NPC59269 |
Remote Similarity | 0.6565 | NPC470732 |
Remote Similarity | 0.6561 | NPC477004 |
Remote Similarity | 0.6561 | NPC237414 |
Remote Similarity | 0.656 | NPC326422 |
Remote Similarity | 0.656 | NPC304203 |
Remote Similarity | 0.6557 | NPC191415 |
Remote Similarity | 0.6555 | NPC474877 |
Remote Similarity | 0.6555 | NPC477177 |
Remote Similarity | 0.6555 | NPC477112 |
Remote Similarity | 0.655 | NPC282247 |
Remote Similarity | 0.6547 | NPC472063 |
Remote Similarity | 0.6547 | NPC472062 |
Remote Similarity | 0.6547 | NPC472069 |
Remote Similarity | 0.6547 | NPC193761 |
Remote Similarity | 0.6544 | NPC473763 |
Remote Similarity | 0.6544 | NPC476460 |
Remote Similarity | 0.6544 | NPC117244 |
Remote Similarity | 0.654 | NPC156003 |
Remote Similarity | 0.6538 | NPC312942 |
Remote Similarity | 0.6538 | NPC327095 |
Remote Similarity | 0.6535 | NPC82370 |
Remote Similarity | 0.6535 | NPC54981 |
Remote Similarity | 0.6534 | NPC63109 |
Remote Similarity | 0.653 | NPC289299 |
Remote Similarity | 0.653 | NPC57994 |
Remote Similarity | 0.6525 | NPC77101 |
Remote Similarity | 0.6522 | NPC478157 |
Remote Similarity | 0.6518 | NPC317701 |
Remote Similarity | 0.6514 | NPC272458 |
Remote Similarity | 0.6513 | NPC69843 |
Remote Similarity | 0.6512 | NPC141612 |
Remote Similarity | 0.6512 | NPC135601 |
Remote Similarity | 0.6512 | NPC17273 |
Remote Similarity | 0.6511 | NPC40455 |
Remote Similarity | 0.6509 | NPC79777 |
Remote Similarity | 0.6507 | NPC477413 |
Remote Similarity | 0.65 | NPC63279 |
Remote Similarity | 0.6496 | NPC473317 |
Remote Similarity | 0.6496 | NPC474896 |
Remote Similarity | 0.6495 | NPC207851 |
Remote Similarity | 0.6493 | NPC111275 |
Remote Similarity | 0.6486 | NPC284338 |
Remote Similarity | 0.6485 | NPC209362 |
Remote Similarity | 0.6483 | NPC19170 |
Remote Similarity | 0.6482 | NPC477974 |
Remote Similarity | 0.6481 | NPC317030 |
Remote Similarity | 0.6481 | NPC17059 |
Remote Similarity | 0.6481 | NPC278434 |
Remote Similarity | 0.6476 | NPC266249 |
Remote Similarity | 0.6473 | NPC41717 |
Remote Similarity | 0.6473 | NPC297642 |
Remote Similarity | 0.6473 | NPC260900 |
Remote Similarity | 0.6468 | NPC31097 |
Remote Similarity | 0.6466 | NPC477715 |
Remote Similarity | 0.6466 | NPC27041 |
Remote Similarity | 0.6465 | NPC15102 |
Remote Similarity | 0.6462 | NPC248462 |
Remote Similarity | 0.6462 | NPC11126 |
Remote Similarity | 0.6458 | NPC200553 |
Remote Similarity | 0.6458 | NPC89987 |
Remote Similarity | 0.6458 | NPC279189 |
Remote Similarity | 0.6457 | NPC23420 |
Remote Similarity | 0.6457 | NPC106771 |
Remote Similarity | 0.6457 | NPC303820 |
Remote Similarity | 0.6457 | NPC205254 |
Remote Similarity | 0.6456 | NPC103687 |
Remote Similarity | 0.6456 | NPC132631 |
Remote Similarity | 0.6456 | NPC274981 |
Remote Similarity | 0.6455 | NPC202812 |
Remote Similarity | 0.6453 | NPC474195 |
Remote Similarity | 0.6449 | NPC143533 |
Remote Similarity | 0.6444 | NPC98715 |
Remote Similarity | 0.6442 | NPC70949 |
Remote Similarity | 0.6441 | NPC52557 |
Remote Similarity | 0.6441 | NPC474389 |
Remote Similarity | 0.6438 | NPC477714 |
Remote Similarity | 0.6435 | NPC118084 |
Remote Similarity | 0.6435 | NPC75634 |
Remote Similarity | 0.6432 | NPC234403 |
Remote Similarity | 0.6432 | NPC323927 |
Remote Similarity | 0.6432 | NPC469896 |
Remote Similarity | 0.6432 | NPC182940 |
Remote Similarity | 0.6432 | NPC473362 |
Remote Similarity | 0.6432 | NPC471997 |
Molecular Weight   | 520.11 |
ALogP   | -2.0744 |
MLogP   | 3.44 |
XLogP   | 5.3 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 9 |
TPSA   | 104.21 |
RO5 Violation   | 1 |