Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD299

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

TTD  
DrugBank   DB05492
ChEMBL   CHEMBL609728
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

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