Drug ID:   | NPD299 |
Drug Name:   | Epicept NP-1 |
Molecular Formula:   | C10H15N3O2 |
Canonical SMILES:   | NCCCNc1ccc(cc1N(=O)=O)C |
Standard InCHI:   | InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3 |
Standard InCHIKey:   | FKZUPMCBVURANR-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | DrugBank |
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 | 0.8899 | NPC313362 |
Intermediate Similarity | 0.7615 | NPC173991 |
Intermediate Similarity | 0.7064 | NPC134825 |
Intermediate Similarity | 0.7059 | NPC291610 |
Intermediate Similarity | 0.7049 | NPC434 |
Remote Similarity | 0.6891 | NPC323726 |
Remote Similarity | 0.6822 | NPC313673 |
Remote Similarity | 0.6774 | NPC79618 |
Remote Similarity | 0.6754 | NPC30445 |
Remote Similarity | 0.6754 | NPC111233 |
Remote Similarity | 0.6692 | NPC475915 |
Remote Similarity | 0.6667 | NPC262295 |
Remote Similarity | 0.6638 | NPC191444 |
Remote Similarity | 0.6637 | NPC229477 |
Remote Similarity | 0.6606 | NPC12857 |
Remote Similarity | 0.6587 | NPC302790 |
Remote Similarity | 0.6552 | NPC176858 |
Remote Similarity | 0.6479 | NPC316104 |
Remote Similarity | 0.6479 | NPC162417 |
Remote Similarity | 0.6462 | NPC296163 |
Remote Similarity | 0.6452 | NPC474430 |
Remote Similarity | 0.6404 | NPC169016 |
Remote Similarity | 0.6393 | NPC317642 |
Remote Similarity | 0.6391 | NPC313449 |
Remote Similarity | 0.6387 | NPC108800 |
Remote Similarity | 0.6336 | NPC57051 |
Remote Similarity | 0.6336 | NPC314141 |
Remote Similarity | 0.6331 | NPC322433 |
Remote Similarity | 0.6331 | NPC252794 |
Remote Similarity | 0.6293 | NPC258046 |
Remote Similarity | 0.6286 | NPC145754 |
Remote Similarity | 0.6275 | NPC475763 |
Remote Similarity | 0.6273 | NPC139658 |
Remote Similarity | 0.6269 | NPC192209 |
Remote Similarity | 0.6224 | NPC476685 |
Remote Similarity | 0.6224 | NPC476689 |
Remote Similarity | 0.6224 | NPC476687 |
Remote Similarity | 0.6224 | NPC282398 |
Remote Similarity | 0.6218 | NPC78154 |
Remote Similarity | 0.6216 | NPC98269 |
Remote Similarity | 0.6216 | NPC325662 |
Remote Similarity | 0.6212 | NPC187036 |
Remote Similarity | 0.6202 | NPC164802 |
Remote Similarity | 0.6198 | NPC469330 |
Remote Similarity | 0.6197 | NPC473417 |
Remote Similarity | 0.6182 | NPC98976 |
Remote Similarity | 0.6178 | NPC236711 |
Remote Similarity | 0.6176 | NPC226143 |
Remote Similarity | 0.617 | NPC476950 |
Remote Similarity | 0.6164 | NPC475707 |
Remote Similarity | 0.6131 | NPC279385 |
Remote Similarity | 0.6131 | NPC179605 |
Remote Similarity | 0.6126 | NPC271642 |
Remote Similarity | 0.6122 | NPC325252 |
Remote Similarity | 0.6119 | NPC218710 |
Remote Similarity | 0.6119 | NPC288232 |
Remote Similarity | 0.6115 | NPC63370 |
Remote Similarity | 0.6115 | NPC36836 |
Remote Similarity | 0.6111 | NPC53044 |
Remote Similarity | 0.6107 | NPC2823 |
Remote Similarity | 0.6087 | NPC103292 |
Remote Similarity | 0.6084 | NPC314431 |
Remote Similarity | 0.6084 | NPC280807 |
Remote Similarity | 0.6084 | NPC472245 |
Remote Similarity | 0.6084 | NPC89490 |
Remote Similarity | 0.6084 | NPC187231 |
Remote Similarity | 0.608 | NPC75496 |
Remote Similarity | 0.6067 | NPC115611 |
Remote Similarity | 0.6054 | NPC198988 |
Remote Similarity | 0.6053 | NPC472242 |
Remote Similarity | 0.6043 | NPC39818 |
Remote Similarity | 0.6042 | NPC475090 |
Remote Similarity | 0.6042 | NPC475105 |
Remote Similarity | 0.6042 | NPC329896 |
Remote Similarity | 0.6036 | NPC301874 |
Remote Similarity | 0.6034 | NPC119677 |
Remote Similarity | 0.6032 | NPC326792 |
Remote Similarity | 0.6028 | NPC27740 |
Remote Similarity | 0.6026 | NPC469537 |
Remote Similarity | 0.6025 | NPC328270 |
Remote Similarity | 0.6016 | NPC329430 |
Remote Similarity | 0.6014 | NPC218268 |
Remote Similarity | 0.6014 | NPC328590 |
Remote Similarity | 0.6014 | NPC287358 |
Remote Similarity | 0.6013 | NPC264589 |
Remote Similarity | 0.6 | NPC471164 |
Remote Similarity | 0.6 | NPC20322 |
Remote Similarity | 0.5986 | NPC146373 |
Remote Similarity | 0.5986 | NPC166424 |
Remote Similarity | 0.5986 | NPC245244 |
Remote Similarity | 0.5968 | NPC471319 |
Remote Similarity | 0.5968 | NPC471320 |
Remote Similarity | 0.5963 | NPC271732 |
Remote Similarity | 0.5963 | NPC219246 |
Remote Similarity | 0.596 | NPC472241 |
Remote Similarity | 0.5957 | NPC192533 |
Remote Similarity | 0.5946 | NPC113000 |
Remote Similarity | 0.5946 | NPC122327 |
Remote Similarity | 0.5946 | NPC112609 |
Remote Similarity | 0.5942 | NPC291962 |
Remote Similarity | 0.5942 | NPC177684 |
Remote Similarity | 0.5933 | NPC130251 |
Remote Similarity | 0.5929 | NPC268534 |
Remote Similarity | 0.5918 | NPC253476 |
Remote Similarity | 0.5917 | NPC297532 |
Remote Similarity | 0.5915 | NPC470343 |
Remote Similarity | 0.5915 | NPC472244 |
Remote Similarity | 0.5903 | NPC209389 |
Remote Similarity | 0.5903 | NPC150863 |
Remote Similarity | 0.5899 | NPC112373 |
Remote Similarity | 0.5899 | NPC258531 |
Remote Similarity | 0.5899 | NPC316582 |
Remote Similarity | 0.5899 | NPC161956 |
Remote Similarity | 0.5897 | NPC318086 |
Remote Similarity | 0.5897 | NPC104070 |
Remote Similarity | 0.5894 | NPC301760 |
Remote Similarity | 0.5894 | NPC110126 |
Remote Similarity | 0.589 | NPC22079 |
Remote Similarity | 0.5887 | NPC41174 |
Remote Similarity | 0.5887 | NPC254698 |
Remote Similarity | 0.5887 | NPC108339 |
Remote Similarity | 0.5878 | NPC173295 |
Remote Similarity | 0.587 | NPC228515 |
Remote Similarity | 0.5867 | NPC84911 |
Remote Similarity | 0.5867 | NPC105127 |
Remote Similarity | 0.5857 | NPC257490 |
Remote Similarity | 0.5845 | NPC290094 |
Remote Similarity | 0.5839 | NPC159589 |
Remote Similarity | 0.5839 | NPC300238 |
Remote Similarity | 0.5833 | NPC109787 |
Remote Similarity | 0.5833 | NPC469949 |
Remote Similarity | 0.5827 | NPC316435 |
Remote Similarity | 0.5818 | NPC229235 |
Remote Similarity | 0.5817 | NPC88121 |
Remote Similarity | 0.5813 | NPC115049 |
Remote Similarity | 0.5813 | NPC94167 |
Remote Similarity | 0.5813 | NPC172937 |
Remote Similarity | 0.5806 | NPC470440 |
Remote Similarity | 0.5806 | NPC7067 |
Remote Similarity | 0.58 | NPC29886 |
Remote Similarity | 0.58 | NPC96102 |
Remote Similarity | 0.58 | NPC261195 |
Remote Similarity | 0.5796 | NPC321911 |
Remote Similarity | 0.5789 | NPC43477 |
Remote Similarity | 0.5789 | NPC290638 |
Remote Similarity | 0.5789 | NPC88097 |
Remote Similarity | 0.5789 | NPC73767 |
Remote Similarity | 0.5779 | NPC190296 |
Remote Similarity | 0.5779 | NPC470822 |
Remote Similarity | 0.5779 | NPC190945 |
Remote Similarity | 0.5769 | NPC328877 |
Remote Similarity | 0.5769 | NPC38262 |
Remote Similarity | 0.5766 | NPC101139 |
Remote Similarity | 0.5764 | NPC250476 |
Remote Similarity | 0.5762 | NPC125746 |
Remote Similarity | 0.5759 | NPC314223 |
Remote Similarity | 0.5758 | NPC172170 |
Remote Similarity | 0.5755 | NPC264580 |
Remote Similarity | 0.5753 | NPC9856 |
Remote Similarity | 0.5752 | NPC469767 |
Remote Similarity | 0.5752 | NPC469768 |
Remote Similarity | 0.5752 | NPC276699 |
Remote Similarity | 0.5752 | NPC469779 |
Remote Similarity | 0.5752 | NPC469783 |
Remote Similarity | 0.5752 | NPC59084 |
Remote Similarity | 0.5752 | NPC469761 |
Remote Similarity | 0.5752 | NPC469784 |
Remote Similarity | 0.5752 | NPC469780 |
Remote Similarity | 0.575 | NPC476297 |
Remote Similarity | 0.575 | NPC476219 |
Remote Similarity | 0.5745 | NPC215519 |
Remote Similarity | 0.5743 | NPC179365 |
Remote Similarity | 0.5743 | NPC82295 |
Remote Similarity | 0.5742 | NPC470824 |
Remote Similarity | 0.5733 | NPC325599 |
Remote Similarity | 0.5732 | NPC179787 |
Remote Similarity | 0.5732 | NPC201380 |
Remote Similarity | 0.5732 | NPC470111 |
Remote Similarity | 0.5732 | NPC469811 |
Remote Similarity | 0.5726 | NPC307456 |
Remote Similarity | 0.5725 | NPC125416 |
Remote Similarity | 0.5724 | NPC202957 |
Remote Similarity | 0.5724 | NPC169625 |
Remote Similarity | 0.5724 | NPC472243 |
Remote Similarity | 0.5714 | NPC63157 |
Remote Similarity | 0.5714 | NPC314098 |
Remote Similarity | 0.5714 | NPC469766 |
Remote Similarity | 0.5714 | NPC314473 |
Remote Similarity | 0.5714 | NPC473868 |
Remote Similarity | 0.5705 | NPC313352 |
Remote Similarity | 0.5705 | NPC314372 |
Remote Similarity | 0.5705 | NPC204141 |
Remote Similarity | 0.5705 | NPC184437 |
Remote Similarity | 0.5704 | NPC265605 |
Remote Similarity | 0.5704 | NPC182570 |
Remote Similarity | 0.5704 | NPC48564 |
Remote Similarity | 0.5696 | NPC473329 |
Remote Similarity | 0.5691 | NPC92689 |
Remote Similarity | 0.5683 | NPC31651 |
Remote Similarity | 0.5683 | NPC148140 |
TTD   | |
DrugBank   | DB05492 |
ChEMBL   | CHEMBL609728 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 209.12 |
ALogP   | -0.133 |
MLogP   | 2.01 |
XLogP   | 2.806 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 8 |
TPSA   | 81.19 |
RO5 Violation   | 0 |