Drug ID:   | NPD5612 |
Drug Name:   | IS-159 |
Molecular Formula:   | C23H27N5O5 |
Canonical SMILES:   | NCCc1c[nH]c2c1cc(OCC(=N[C@H](C(=NCC(=N)O)O)Cc1ccc(cc1)O)O)cc2 |
Standard InCHI:   | InChI=1S/C23H27N5O5/c24-8-7-15-11-26-19-6-5-17(10-18(15)19)33-13-22(31)28-20(23(32)27-12-21(25)30)9-14-1-3-16(29)4-2-14/h1-6,10-11,20,26,29H,7-9,12-13,24H2,(H2,25,30)(H,27,32)(H,28,31)/t20-/m0/s1 |
Standard InCHIKey:   | PBRWGFLPYQYNGI-FQEVSTJZSA-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 |
---|---|---|
High Similarity | 0.9289 | NPC266931 |
High Similarity | 0.8901 | NPC99666 |
High Similarity | 0.8854 | NPC307963 |
High Similarity | 0.8763 | NPC251090 |
High Similarity | 0.8762 | NPC316981 |
High Similarity | 0.8698 | NPC76748 |
High Similarity | 0.8653 | NPC92111 |
High Similarity | 0.8646 | NPC296527 |
Intermediate Similarity | 0.849 | NPC314002 |
Intermediate Similarity | 0.8482 | NPC220765 |
Intermediate Similarity | 0.8446 | NPC171171 |
Intermediate Similarity | 0.8438 | NPC204717 |
Intermediate Similarity | 0.8434 | NPC77555 |
Intermediate Similarity | 0.8317 | NPC199277 |
Intermediate Similarity | 0.8317 | NPC135887 |
Intermediate Similarity | 0.8308 | NPC176538 |
Intermediate Similarity | 0.8303 | NPC295228 |
Intermediate Similarity | 0.8301 | NPC5145 |
Intermediate Similarity | 0.8301 | NPC11464 |
Intermediate Similarity | 0.8276 | NPC223427 |
Intermediate Similarity | 0.8272 | NPC184964 |
Intermediate Similarity | 0.825 | NPC156704 |
Intermediate Similarity | 0.8216 | NPC280272 |
Intermediate Similarity | 0.8214 | NPC46580 |
Intermediate Similarity | 0.8204 | NPC476465 |
Intermediate Similarity | 0.8173 | NPC208284 |
Intermediate Similarity | 0.816 | NPC213530 |
Intermediate Similarity | 0.816 | NPC193267 |
Intermediate Similarity | 0.815 | NPC326634 |
Intermediate Similarity | 0.8146 | NPC285558 |
Intermediate Similarity | 0.8146 | NPC475070 |
Intermediate Similarity | 0.8128 | NPC315491 |
Intermediate Similarity | 0.8128 | NPC45459 |
Intermediate Similarity | 0.8104 | NPC170114 |
Intermediate Similarity | 0.8104 | NPC288349 |
Intermediate Similarity | 0.8103 | NPC176127 |
Intermediate Similarity | 0.8098 | NPC475774 |
Intermediate Similarity | 0.8068 | NPC193777 |
Intermediate Similarity | 0.8068 | NPC88008 |
Intermediate Similarity | 0.8057 | NPC470549 |
Intermediate Similarity | 0.8048 | NPC48353 |
Intermediate Similarity | 0.8044 | NPC284141 |
Intermediate Similarity | 0.801 | NPC162484 |
Intermediate Similarity | 0.8009 | NPC469592 |
Intermediate Similarity | 0.8009 | NPC471080 |
Intermediate Similarity | 0.8 | NPC232727 |
Intermediate Similarity | 0.7991 | NPC217554 |
Intermediate Similarity | 0.7982 | NPC11408 |
Intermediate Similarity | 0.798 | NPC70956 |
Intermediate Similarity | 0.798 | NPC243834 |
Intermediate Similarity | 0.7972 | NPC125597 |
Intermediate Similarity | 0.7971 | NPC470500 |
Intermediate Similarity | 0.7961 | NPC475112 |
Intermediate Similarity | 0.7961 | NPC475085 |
Intermediate Similarity | 0.7961 | NPC291535 |
Intermediate Similarity | 0.796 | NPC324149 |
Intermediate Similarity | 0.7944 | NPC469594 |
Intermediate Similarity | 0.7936 | NPC24370 |
Intermediate Similarity | 0.7936 | NPC319232 |
Intermediate Similarity | 0.7934 | NPC8022 |
Intermediate Similarity | 0.7934 | NPC470799 |
Intermediate Similarity | 0.7931 | NPC13880 |
Intermediate Similarity | 0.7925 | NPC477610 |
Intermediate Similarity | 0.7923 | NPC245816 |
Intermediate Similarity | 0.7923 | NPC476138 |
Intermediate Similarity | 0.7917 | NPC473317 |
Intermediate Similarity | 0.7902 | NPC128823 |
Intermediate Similarity | 0.79 | NPC32771 |
Intermediate Similarity | 0.79 | NPC110151 |
Intermediate Similarity | 0.7885 | NPC329708 |
Intermediate Similarity | 0.7885 | NPC47059 |
Intermediate Similarity | 0.7885 | NPC165349 |
Intermediate Similarity | 0.7885 | NPC118832 |
Intermediate Similarity | 0.7885 | NPC264166 |
Intermediate Similarity | 0.7885 | NPC274291 |
Intermediate Similarity | 0.7883 | NPC180504 |
Intermediate Similarity | 0.7883 | NPC323752 |
Intermediate Similarity | 0.7882 | NPC131017 |
Intermediate Similarity | 0.7877 | NPC26679 |
Intermediate Similarity | 0.7877 | NPC202605 |
Intermediate Similarity | 0.7877 | NPC112206 |
Intermediate Similarity | 0.7871 | NPC133140 |
Intermediate Similarity | 0.7871 | NPC195268 |
Intermediate Similarity | 0.787 | NPC132642 |
Intermediate Similarity | 0.7867 | NPC123976 |
Intermediate Similarity | 0.7867 | NPC167860 |
Intermediate Similarity | 0.7864 | NPC234197 |
Intermediate Similarity | 0.7864 | NPC19872 |
Intermediate Similarity | 0.7864 | NPC329793 |
Intermediate Similarity | 0.7864 | NPC213308 |
Intermediate Similarity | 0.7857 | NPC15801 |
Intermediate Similarity | 0.7847 | NPC476106 |
Intermediate Similarity | 0.784 | NPC476287 |
Intermediate Similarity | 0.7821 | NPC216369 |
Intermediate Similarity | 0.7818 | NPC473185 |
Intermediate Similarity | 0.7814 | NPC476041 |
Intermediate Similarity | 0.7814 | NPC304926 |
Intermediate Similarity | 0.7806 | NPC96890 |
Intermediate Similarity | 0.7789 | NPC84478 |
Intermediate Similarity | 0.7783 | NPC252251 |
Intermediate Similarity | 0.7778 | NPC315957 |
Intermediate Similarity | 0.7778 | NPC477609 |
Intermediate Similarity | 0.7778 | NPC473183 |
Intermediate Similarity | 0.7778 | NPC249040 |
Intermediate Similarity | 0.7773 | NPC475910 |
Intermediate Similarity | 0.7767 | NPC192315 |
Intermediate Similarity | 0.7767 | NPC72211 |
Intermediate Similarity | 0.7766 | NPC88363 |
Intermediate Similarity | 0.7758 | NPC469554 |
Intermediate Similarity | 0.7757 | NPC478074 |
Intermediate Similarity | 0.7756 | NPC242209 |
Intermediate Similarity | 0.7752 | NPC60621 |
Intermediate Similarity | 0.7752 | NPC310118 |
Intermediate Similarity | 0.7736 | NPC185782 |
Intermediate Similarity | 0.7736 | NPC209769 |
Intermediate Similarity | 0.7736 | NPC201697 |
Intermediate Similarity | 0.7729 | NPC4071 |
Intermediate Similarity | 0.7729 | NPC476582 |
Intermediate Similarity | 0.7729 | NPC476578 |
Intermediate Similarity | 0.7729 | NPC78609 |
Intermediate Similarity | 0.7729 | NPC476167 |
Intermediate Similarity | 0.7713 | NPC477531 |
Intermediate Similarity | 0.771 | NPC94157 |
Intermediate Similarity | 0.7706 | NPC276657 |
Intermediate Similarity | 0.77 | NPC471304 |
Intermediate Similarity | 0.7696 | NPC473822 |
Intermediate Similarity | 0.7696 | NPC204446 |
Intermediate Similarity | 0.7692 | NPC329747 |
Intermediate Similarity | 0.7689 | NPC473184 |
Intermediate Similarity | 0.7689 | NPC171787 |
Intermediate Similarity | 0.768 | NPC63751 |
Intermediate Similarity | 0.7678 | NPC472111 |
Intermediate Similarity | 0.7671 | NPC477532 |
Intermediate Similarity | 0.767 | NPC222018 |
Intermediate Similarity | 0.767 | NPC70259 |
Intermediate Similarity | 0.7668 | NPC209174 |
Intermediate Similarity | 0.7661 | NPC473179 |
Intermediate Similarity | 0.7661 | NPC74360 |
Intermediate Similarity | 0.7653 | NPC469589 |
Intermediate Similarity | 0.7653 | NPC476116 |
Intermediate Similarity | 0.7642 | NPC313189 |
Intermediate Similarity | 0.7635 | NPC246700 |
Intermediate Similarity | 0.7635 | NPC242928 |
Intermediate Similarity | 0.7635 | NPC128751 |
Intermediate Similarity | 0.7633 | NPC153042 |
Intermediate Similarity | 0.763 | NPC36229 |
Intermediate Similarity | 0.763 | NPC476581 |
Intermediate Similarity | 0.763 | NPC16452 |
Intermediate Similarity | 0.7629 | NPC160105 |
Intermediate Similarity | 0.7628 | NPC219087 |
Intermediate Similarity | 0.7623 | NPC314954 |
Intermediate Similarity | 0.7621 | NPC205934 |
Intermediate Similarity | 0.7621 | NPC43787 |
Intermediate Similarity | 0.7617 | NPC102423 |
Intermediate Similarity | 0.7617 | NPC290689 |
Intermediate Similarity | 0.7608 | NPC121772 |
Intermediate Similarity | 0.7608 | NPC477019 |
Intermediate Similarity | 0.7606 | NPC477111 |
Intermediate Similarity | 0.7604 | NPC477110 |
Intermediate Similarity | 0.7604 | NPC131718 |
Intermediate Similarity | 0.7602 | NPC130570 |
Intermediate Similarity | 0.7602 | NPC470498 |
Intermediate Similarity | 0.76 | NPC101543 |
Intermediate Similarity | 0.7598 | NPC106833 |
Intermediate Similarity | 0.7598 | NPC469497 |
Intermediate Similarity | 0.7594 | NPC477113 |
Intermediate Similarity | 0.7589 | NPC326363 |
Intermediate Similarity | 0.7588 | NPC72980 |
Intermediate Similarity | 0.7578 | NPC6215 |
Intermediate Similarity | 0.7577 | NPC272549 |
Intermediate Similarity | 0.7574 | NPC163421 |
Intermediate Similarity | 0.7574 | NPC188387 |
Intermediate Similarity | 0.7573 | NPC106937 |
Intermediate Similarity | 0.7566 | NPC255800 |
Intermediate Similarity | 0.7566 | NPC96584 |
Intermediate Similarity | 0.7559 | NPC135549 |
Intermediate Similarity | 0.7557 | NPC118121 |
Intermediate Similarity | 0.7556 | NPC475253 |
Intermediate Similarity | 0.7556 | NPC201508 |
Intermediate Similarity | 0.7547 | NPC470930 |
Intermediate Similarity | 0.7546 | NPC53069 |
Intermediate Similarity | 0.7546 | NPC202768 |
Intermediate Similarity | 0.7546 | NPC296482 |
Intermediate Similarity | 0.7545 | NPC174049 |
Intermediate Similarity | 0.7538 | NPC54988 |
Intermediate Similarity | 0.7538 | NPC59269 |
Intermediate Similarity | 0.7538 | NPC49954 |
Intermediate Similarity | 0.7538 | NPC474561 |
Intermediate Similarity | 0.7536 | NPC276517 |
Intermediate Similarity | 0.7534 | NPC264285 |
Intermediate Similarity | 0.7533 | NPC277351 |
Intermediate Similarity | 0.7526 | NPC311276 |
Intermediate Similarity | 0.7523 | NPC82548 |
Intermediate Similarity | 0.7523 | NPC74969 |
Intermediate Similarity | 0.7522 | NPC81175 |
Intermediate Similarity | 0.7513 | NPC279918 |
Intermediate Similarity | 0.7512 | NPC470499 |
Intermediate Similarity | 0.7512 | NPC474798 |
Intermediate Similarity | 0.7511 | NPC471891 |
Intermediate Similarity | 0.75 | NPC476098 |
TTD   | DIB006068 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 453.20 |
ALogP   | -2.2606 |
MLogP   | 2.89 |
XLogP   | 1.223 |
HDA   | 8 |
HBD   | 7 |
Rotatable Bonds   | 16 |
TPSA   | 180.53 |
RO5 Violation   | 2 |