Drug ID:   | NPD7977 |
Drug Name:   | |
Molecular Formula:   | C35H55N5O6S2 |
Canonical SMILES:   | CC(C[C@@H]([C@@H]([C@@H](N=C([C@H](Cc1cscn1)N=C([C@@H](CS(=O)(=O)N1CCN(CC1)C)Cc1ccccc1)O)O)CC1CCCCC1)O)O)C |
Standard InCHI:   | InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1 |
Standard InCHIKey:   | YFDSDRDMDDGDFC-HOQQKOLYSA-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 | 0.7598 | NPC476103 |
Intermediate Similarity | 0.7514 | NPC161143 |
Intermediate Similarity | 0.7486 | NPC161242 |
Intermediate Similarity | 0.7444 | NPC24990 |
Intermediate Similarity | 0.7396 | NPC106235 |
Intermediate Similarity | 0.7396 | NPC239660 |
Intermediate Similarity | 0.7391 | NPC476080 |
Intermediate Similarity | 0.7391 | NPC475534 |
Intermediate Similarity | 0.7368 | NPC329961 |
Intermediate Similarity | 0.7312 | NPC263485 |
Intermediate Similarity | 0.7312 | NPC229160 |
Intermediate Similarity | 0.7312 | NPC25316 |
Intermediate Similarity | 0.7277 | NPC122427 |
Intermediate Similarity | 0.7258 | NPC475330 |
Intermediate Similarity | 0.7219 | NPC174652 |
Intermediate Similarity | 0.7202 | NPC165538 |
Remote Similarity | 0.6891 | NPC96016 |
Remote Similarity | 0.6827 | NPC251036 |
Remote Similarity | 0.6763 | NPC475350 |
Remote Similarity | 0.6763 | NPC14877 |
Remote Similarity | 0.6763 | NPC145178 |
Remote Similarity | 0.6738 | NPC475920 |
Remote Similarity | 0.6718 | NPC49051 |
Remote Similarity | 0.6602 | NPC75498 |
Remote Similarity | 0.6546 | NPC133261 |
Remote Similarity | 0.6542 | NPC79386 |
Remote Similarity | 0.6432 | NPC110602 |
Remote Similarity | 0.6432 | NPC75726 |
Remote Similarity | 0.6432 | NPC31385 |
Remote Similarity | 0.6384 | NPC475196 |
Remote Similarity | 0.6368 | NPC476446 |
Remote Similarity | 0.6368 | NPC78375 |
Remote Similarity | 0.6368 | NPC469813 |
Remote Similarity | 0.6364 | NPC163055 |
Remote Similarity | 0.6359 | NPC472122 |
Remote Similarity | 0.6359 | NPC24594 |
Remote Similarity | 0.6339 | NPC469858 |
Remote Similarity | 0.6333 | NPC257511 |
Remote Similarity | 0.633 | NPC315252 |
Remote Similarity | 0.6327 | NPC326575 |
Remote Similarity | 0.6274 | NPC323927 |
Remote Similarity | 0.6263 | NPC472105 |
Remote Similarity | 0.6263 | NPC187827 |
Remote Similarity | 0.6244 | NPC248454 |
Remote Similarity | 0.6237 | NPC286551 |
Remote Similarity | 0.6225 | NPC473763 |
Remote Similarity | 0.6225 | NPC117244 |
Remote Similarity | 0.6224 | NPC469938 |
Remote Similarity | 0.6219 | NPC62510 |
Remote Similarity | 0.62 | NPC472110 |
Remote Similarity | 0.62 | NPC472109 |
Remote Similarity | 0.6181 | NPC15840 |
Remote Similarity | 0.6142 | NPC189812 |
Remote Similarity | 0.6142 | NPC329688 |
Remote Similarity | 0.612 | NPC322878 |
Remote Similarity | 0.6119 | NPC472108 |
Remote Similarity | 0.6119 | NPC139291 |
Remote Similarity | 0.6111 | NPC203754 |
Remote Similarity | 0.6111 | NPC150048 |
Remote Similarity | 0.6098 | NPC95783 |
Remote Similarity | 0.6091 | NPC314603 |
Remote Similarity | 0.6091 | NPC472123 |
Remote Similarity | 0.608 | NPC300315 |
Remote Similarity | 0.6078 | NPC472323 |
Remote Similarity | 0.6054 | NPC319751 |
Remote Similarity | 0.6051 | NPC160105 |
Remote Similarity | 0.6038 | NPC475506 |
Remote Similarity | 0.6031 | NPC40779 |
Remote Similarity | 0.6031 | NPC474217 |
Remote Similarity | 0.6024 | NPC313966 |
Remote Similarity | 0.6024 | NPC314254 |
Remote Similarity | 0.6022 | NPC105717 |
Remote Similarity | 0.602 | NPC249662 |
Remote Similarity | 0.602 | NPC317430 |
Remote Similarity | 0.6019 | NPC314957 |
Remote Similarity | 0.6012 | NPC46427 |
Remote Similarity | 0.6009 | NPC155143 |
Remote Similarity | 0.6 | NPC63279 |
Remote Similarity | 0.5991 | NPC281049 |
Remote Similarity | 0.5991 | NPC149014 |
Remote Similarity | 0.5989 | NPC473398 |
Remote Similarity | 0.5979 | NPC71079 |
Remote Similarity | 0.5974 | NPC297642 |
Remote Similarity | 0.5972 | NPC473640 |
Remote Similarity | 0.5961 | NPC19679 |
Remote Similarity | 0.5957 | NPC119481 |
Remote Similarity | 0.5956 | NPC253987 |
Remote Similarity | 0.5954 | NPC252878 |
Remote Similarity | 0.5949 | NPC311276 |
Remote Similarity | 0.5946 | NPC173344 |
Remote Similarity | 0.5943 | NPC100321 |
Remote Similarity | 0.5941 | NPC300688 |
Remote Similarity | 0.5939 | NPC97078 |
Remote Similarity | 0.5939 | NPC101980 |
Remote Similarity | 0.5939 | NPC470146 |
Remote Similarity | 0.5939 | NPC201700 |
Remote Similarity | 0.5935 | NPC476874 |
Remote Similarity | 0.5931 | NPC472294 |
Remote Similarity | 0.5928 | NPC255229 |
Remote Similarity | 0.5928 | NPC81229 |
Remote Similarity | 0.592 | NPC151939 |
Remote Similarity | 0.5914 | NPC190329 |
Remote Similarity | 0.5912 | NPC474070 |
Remote Similarity | 0.5911 | NPC216221 |
Remote Similarity | 0.5911 | NPC233936 |
Remote Similarity | 0.5907 | NPC143325 |
Remote Similarity | 0.5907 | NPC129721 |
Remote Similarity | 0.5907 | NPC469762 |
Remote Similarity | 0.5905 | NPC294693 |
Remote Similarity | 0.5903 | NPC19170 |
Remote Similarity | 0.59 | NPC326407 |
Remote Similarity | 0.59 | NPC317725 |
Remote Similarity | 0.59 | NPC472586 |
Remote Similarity | 0.59 | NPC317362 |
Remote Similarity | 0.59 | NPC318930 |
Remote Similarity | 0.5897 | NPC471052 |
Remote Similarity | 0.5897 | NPC471053 |
Remote Similarity | 0.5897 | NPC471051 |
Remote Similarity | 0.5896 | NPC265576 |
Remote Similarity | 0.5896 | NPC149708 |
Remote Similarity | 0.5888 | NPC474561 |
Remote Similarity | 0.5888 | NPC49954 |
Remote Similarity | 0.5888 | NPC278366 |
Remote Similarity | 0.5888 | NPC127730 |
Remote Similarity | 0.5882 | NPC472104 |
Remote Similarity | 0.588 | NPC478028 |
Remote Similarity | 0.5879 | NPC158129 |
Remote Similarity | 0.5876 | NPC475604 |
Remote Similarity | 0.5874 | NPC94752 |
Remote Similarity | 0.5874 | NPC474707 |
Remote Similarity | 0.5872 | NPC475024 |
Remote Similarity | 0.5867 | NPC77022 |
Remote Similarity | 0.586 | NPC182507 |
Remote Similarity | 0.586 | NPC471680 |
Remote Similarity | 0.586 | NPC193761 |
Remote Similarity | 0.5859 | NPC63751 |
Remote Similarity | 0.5857 | NPC474177 |
Remote Similarity | 0.5855 | NPC469785 |
Remote Similarity | 0.5854 | NPC470003 |
Remote Similarity | 0.5852 | NPC476492 |
Remote Similarity | 0.5845 | NPC469589 |
Remote Similarity | 0.5845 | NPC223791 |
Remote Similarity | 0.5845 | NPC107077 |
Remote Similarity | 0.5845 | NPC162860 |
Remote Similarity | 0.5842 | NPC68354 |
Remote Similarity | 0.5841 | NPC470497 |
Remote Similarity | 0.5838 | NPC85918 |
Remote Similarity | 0.5838 | NPC476990 |
Remote Similarity | 0.5837 | NPC75634 |
Remote Similarity | 0.5837 | NPC243716 |
Remote Similarity | 0.5833 | NPC113626 |
Remote Similarity | 0.583 | NPC478029 |
Remote Similarity | 0.5828 | NPC88267 |
Remote Similarity | 0.5828 | NPC224610 |
Remote Similarity | 0.5828 | NPC194390 |
Remote Similarity | 0.5828 | NPC113326 |
Remote Similarity | 0.5826 | NPC297862 |
Remote Similarity | 0.5825 | NPC79062 |
Remote Similarity | 0.5825 | NPC472107 |
Remote Similarity | 0.5822 | NPC102008 |
Remote Similarity | 0.582 | NPC283783 |
Remote Similarity | 0.5818 | NPC475422 |
Remote Similarity | 0.5817 | NPC213629 |
Remote Similarity | 0.5817 | NPC173028 |
Remote Similarity | 0.5817 | NPC65215 |
Remote Similarity | 0.5813 | NPC472443 |
Remote Similarity | 0.5813 | NPC270009 |
Remote Similarity | 0.5812 | NPC122590 |
Remote Similarity | 0.5808 | NPC54988 |
Remote Similarity | 0.5805 | NPC472444 |
Remote Similarity | 0.5805 | NPC202521 |
Remote Similarity | 0.5804 | NPC238945 |
Remote Similarity | 0.5803 | NPC75540 |
Remote Similarity | 0.5803 | NPC211572 |
Remote Similarity | 0.5803 | NPC70922 |
Remote Similarity | 0.5803 | NPC80597 |
Remote Similarity | 0.5803 | NPC212376 |
Remote Similarity | 0.5801 | NPC287401 |
Remote Similarity | 0.5801 | NPC324611 |
Remote Similarity | 0.5799 | NPC87755 |
Remote Similarity | 0.5795 | NPC471527 |
Remote Similarity | 0.5795 | NPC475568 |
Remote Similarity | 0.5792 | NPC320968 |
Remote Similarity | 0.5792 | NPC121903 |
Remote Similarity | 0.5789 | NPC469501 |
Remote Similarity | 0.5789 | NPC64216 |
Remote Similarity | 0.5789 | NPC469470 |
Remote Similarity | 0.5784 | NPC243162 |
Remote Similarity | 0.578 | NPC475288 |
Remote Similarity | 0.5777 | NPC258480 |
Remote Similarity | 0.5777 | NPC472119 |
Remote Similarity | 0.5775 | NPC272483 |
Remote Similarity | 0.5775 | NPC229332 |
Remote Similarity | 0.5773 | NPC478158 |
Remote Similarity | 0.5771 | NPC477976 |
Remote Similarity | 0.5769 | NPC204565 |
Remote Similarity | 0.5767 | NPC472100 |
Remote Similarity | 0.5764 | NPC59269 |
Remote Similarity | 0.5761 | NPC89489 |
Remote Similarity | 0.5759 | NPC474102 |
Molecular Weight   | 705.36 |
ALogP   | -0.8193 |
MLogP   | 3.88 |
XLogP   | 6.994 |
HDA   | 11 |
HBD   | 4 |
Rotatable Bonds   | 24 |
TPSA   | 195.77 |
RO5 Violation   | 3 |