Drug ID:   | NPD1125 |
Drug Name:   | NNZ-2566 (oral, neurodegeneration/injury), Neuren |
Molecular Formula:   | C13H21N3O6 |
Canonical SMILES:   | NCC(=O)N1CCC[C@@]1(C)C(=N[C@H](C(=O)O)CCC(=O)O)O |
Standard InCHI:   | InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1 |
Standard InCHIKey:   | BUSXWGRAOZQTEY-SDBXPKJASA-N |
Max Developmental Stage:   | Discovery |
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 | 0.8354 | NPC59867 |
Intermediate Similarity | 0.8101 | NPC327272 |
Intermediate Similarity | 0.7952 | NPC475542 |
Intermediate Similarity | 0.775 | NPC161774 |
Intermediate Similarity | 0.775 | NPC256312 |
Intermediate Similarity | 0.775 | NPC266888 |
Intermediate Similarity | 0.7711 | NPC312315 |
Intermediate Similarity | 0.7692 | NPC322274 |
Intermediate Similarity | 0.7647 | NPC84128 |
Intermediate Similarity | 0.7647 | NPC53858 |
Intermediate Similarity | 0.7532 | NPC287693 |
Intermediate Similarity | 0.7531 | NPC209156 |
Intermediate Similarity | 0.75 | NPC214532 |
Intermediate Similarity | 0.75 | NPC76297 |
Intermediate Similarity | 0.75 | NPC196007 |
Intermediate Similarity | 0.7317 | NPC320221 |
Intermediate Similarity | 0.7174 | NPC475801 |
Intermediate Similarity | 0.7174 | NPC474593 |
Intermediate Similarity | 0.7126 | NPC470783 |
Intermediate Similarity | 0.7097 | NPC474576 |
Intermediate Similarity | 0.7093 | NPC31756 |
Intermediate Similarity | 0.7089 | NPC128005 |
Intermediate Similarity | 0.7089 | NPC84182 |
Intermediate Similarity | 0.7021 | NPC62263 |
Intermediate Similarity | 0.7021 | NPC173763 |
Intermediate Similarity | 0.7021 | NPC471098 |
Intermediate Similarity | 0.7011 | NPC476137 |
Intermediate Similarity | 0.7011 | NPC476156 |
Intermediate Similarity | 0.7011 | NPC476117 |
Intermediate Similarity | 0.7011 | NPC476243 |
Remote Similarity | 0.6979 | NPC117829 |
Remote Similarity | 0.6932 | NPC476302 |
Remote Similarity | 0.6915 | NPC477538 |
Remote Similarity | 0.6883 | NPC143722 |
Remote Similarity | 0.6768 | NPC475440 |
Remote Similarity | 0.6765 | NPC128303 |
Remote Similarity | 0.6739 | NPC477539 |
Remote Similarity | 0.6709 | NPC243964 |
Remote Similarity | 0.6702 | NPC275715 |
Remote Similarity | 0.6699 | NPC241394 |
Remote Similarity | 0.6566 | NPC473597 |
Remote Similarity | 0.6559 | NPC90476 |
Remote Similarity | 0.6559 | NPC69374 |
Remote Similarity | 0.6538 | NPC327748 |
Remote Similarity | 0.6538 | NPC321468 |
Remote Similarity | 0.6538 | NPC321536 |
Remote Similarity | 0.6522 | NPC472351 |
Remote Similarity | 0.6512 | NPC126186 |
Remote Similarity | 0.6494 | NPC317147 |
Remote Similarity | 0.6471 | NPC470781 |
Remote Similarity | 0.6456 | NPC329564 |
Remote Similarity | 0.6456 | NPC327170 |
Remote Similarity | 0.6447 | NPC322573 |
Remote Similarity | 0.6375 | NPC314510 |
Remote Similarity | 0.6374 | NPC23984 |
Remote Similarity | 0.6364 | NPC38463 |
Remote Similarity | 0.6364 | NPC325985 |
Remote Similarity | 0.6364 | NPC470782 |
Remote Similarity | 0.6329 | NPC316826 |
Remote Similarity | 0.6329 | NPC317143 |
Remote Similarity | 0.6296 | NPC327252 |
Remote Similarity | 0.6286 | NPC323720 |
Remote Similarity | 0.6282 | NPC318260 |
Remote Similarity | 0.6275 | NPC220234 |
Remote Similarity | 0.6275 | NPC475758 |
Remote Similarity | 0.6263 | NPC301010 |
Remote Similarity | 0.625 | NPC475149 |
Remote Similarity | 0.625 | NPC471097 |
Remote Similarity | 0.6238 | NPC134504 |
Remote Similarity | 0.6238 | NPC47076 |
Remote Similarity | 0.6226 | NPC475637 |
Remote Similarity | 0.622 | NPC57420 |
Remote Similarity | 0.6214 | NPC13175 |
Remote Similarity | 0.6214 | NPC475791 |
Remote Similarity | 0.6203 | NPC11433 |
Remote Similarity | 0.6203 | NPC245346 |
Remote Similarity | 0.6203 | NPC302003 |
Remote Similarity | 0.62 | NPC280066 |
Remote Similarity | 0.6184 | NPC189178 |
Remote Similarity | 0.6184 | NPC263065 |
Remote Similarity | 0.6145 | NPC325597 |
Remote Similarity | 0.6145 | NPC174304 |
Remote Similarity | 0.6139 | NPC40663 |
Remote Similarity | 0.6129 | NPC184473 |
Remote Similarity | 0.6126 | NPC471202 |
Remote Similarity | 0.6126 | NPC63191 |
Remote Similarity | 0.6125 | NPC254541 |
Remote Similarity | 0.6098 | NPC105297 |
Remote Similarity | 0.6095 | NPC301148 |
Remote Similarity | 0.6095 | NPC124554 |
Remote Similarity | 0.6095 | NPC5864 |
Remote Similarity | 0.6076 | NPC278209 |
Remote Similarity | 0.6071 | NPC325534 |
Remote Similarity | 0.6064 | NPC235078 |
Remote Similarity | 0.6047 | NPC15864 |
Remote Similarity | 0.6038 | NPC198344 |
Remote Similarity | 0.6024 | NPC289691 |
Remote Similarity | 0.6023 | NPC315897 |
Remote Similarity | 0.602 | NPC322966 |
Remote Similarity | 0.6 | NPC469899 |
Remote Similarity | 0.6 | NPC189301 |
Remote Similarity | 0.6 | NPC176164 |
Remote Similarity | 0.5981 | NPC124549 |
Remote Similarity | 0.5974 | NPC8488 |
Remote Similarity | 0.5974 | NPC274499 |
Remote Similarity | 0.5974 | NPC197087 |
Remote Similarity | 0.5974 | NPC190184 |
Remote Similarity | 0.5974 | NPC333075 |
Remote Similarity | 0.5957 | NPC6902 |
Remote Similarity | 0.5952 | NPC128559 |
Remote Similarity | 0.593 | NPC250953 |
Remote Similarity | 0.593 | NPC306696 |
Remote Similarity | 0.593 | NPC319046 |
Remote Similarity | 0.5926 | NPC320598 |
Remote Similarity | 0.5921 | NPC273330 |
Remote Similarity | 0.5921 | NPC137958 |
Remote Similarity | 0.5909 | NPC328457 |
Remote Similarity | 0.59 | NPC476019 |
Remote Similarity | 0.5897 | NPC321118 |
Remote Similarity | 0.5897 | NPC316889 |
Remote Similarity | 0.5862 | NPC126779 |
Remote Similarity | 0.5862 | NPC133183 |
Remote Similarity | 0.5854 | NPC177191 |
Remote Similarity | 0.5844 | NPC322946 |
Remote Similarity | 0.5823 | NPC2801 |
Remote Similarity | 0.5818 | NPC171734 |
Remote Similarity | 0.5818 | NPC67009 |
Remote Similarity | 0.5814 | NPC222327 |
Remote Similarity | 0.5814 | NPC188231 |
Remote Similarity | 0.5804 | NPC476875 |
Remote Similarity | 0.5789 | NPC284456 |
Remote Similarity | 0.5765 | NPC160661 |
Remote Similarity | 0.5765 | NPC262615 |
Remote Similarity | 0.5758 | NPC473495 |
Remote Similarity | 0.5741 | NPC476877 |
Remote Similarity | 0.5726 | NPC477237 |
Remote Similarity | 0.5699 | NPC37681 |
Remote Similarity | 0.5698 | NPC470108 |
Remote Similarity | 0.5676 | NPC207820 |
Remote Similarity | 0.5667 | NPC29326 |
Remote Similarity | 0.5648 | NPC471258 |
Remote Similarity | 0.5641 | NPC29950 |
Remote Similarity | 0.5641 | NPC19576 |
Remote Similarity | 0.5636 | NPC476876 |
Remote Similarity | 0.5632 | NPC135539 |
Remote Similarity | 0.5632 | NPC196359 |
Remote Similarity | 0.5632 | NPC78312 |
Remote Similarity | 0.5632 | NPC470109 |
Remote Similarity | 0.5632 | NPC221764 |
Remote Similarity | 0.563 | NPC477238 |
Remote Similarity | 0.5625 | NPC246005 |
Remote Similarity | 0.5619 | NPC144780 |
Remote Similarity | 0.5606 | NPC77905 |
Remote Similarity | 0.5604 | NPC263281 |
Remote Similarity | 0.5603 | NPC296043 |
Remote Similarity | 0.56 | NPC304454 |
TTD   | DIB009096 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 315.14 |
ALogP   | -2.4242 |
MLogP   | 1.9 |
XLogP   | -3.964 |
HDA   | 9 |
HBD   | 4 |
Rotatable Bonds   | 13 |
TPSA   | 153.52 |
RO5 Violation   | 0 |