Drug Information

Drug ID:  NPD1728
Drug Name:  
Molecular Formula:  C15H20N4
Canonical SMILES:  CCN(c1c/c(=NC)/n(c(n1)C)C)c1ccccc1
Standard InCHI:  InChI=1S/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3/b16-14+
Standard InCHIKey:  JABSKGQQWUDVRU-JQIJEIRASA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1728

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
Intermediate Similarity 0.7818 NPC164802
Intermediate Similarity 0.7807 NPC288232
Intermediate Similarity 0.7632 NPC314141
Intermediate Similarity 0.7523 NPC474430
Intermediate Similarity 0.7227 NPC313449
Intermediate Similarity 0.7179 NPC296163
Intermediate Similarity 0.7143 NPC125416
Intermediate Similarity 0.7129 NPC134825
Intermediate Similarity 0.7117 NPC291610
Intermediate Similarity 0.7083 NPC192209
Intermediate Similarity 0.7034 NPC187036
Intermediate Similarity 0.7 NPC317642
Remote Similarity 0.699 NPC229477
Remote Similarity 0.6931 NPC307456
Remote Similarity 0.688 NPC283130
Remote Similarity 0.688 NPC328683
Remote Similarity 0.6796 NPC15839
Remote Similarity 0.6718 NPC476687
Remote Similarity 0.6718 NPC476685
Remote Similarity 0.6718 NPC476689
Remote Similarity 0.6692 NPC300299
Remote Similarity 0.6667 NPC469949
Remote Similarity 0.6579 NPC326792
Remote Similarity 0.6566 NPC66775
Remote Similarity 0.6565 NPC9856
Remote Similarity 0.6565 NPC226662
Remote Similarity 0.6525 NPC20322
Remote Similarity 0.6491 NPC213774
Remote Similarity 0.6466 NPC207428
Remote Similarity 0.6462 NPC252794
Remote Similarity 0.6452 NPC84268
Remote Similarity 0.6423 NPC125746
Remote Similarity 0.6423 NPC83214
Remote Similarity 0.6412 NPC145754
Remote Similarity 0.637 NPC120070
Remote Similarity 0.6364 NPC476160
Remote Similarity 0.6364 NPC78154
Remote Similarity 0.6356 NPC313362
Remote Similarity 0.635 NPC216159
Remote Similarity 0.6348 NPC75496
Remote Similarity 0.6343 NPC53044
Remote Similarity 0.6339 NPC322040
Remote Similarity 0.6339 NPC476483
Remote Similarity 0.6339 NPC469330
Remote Similarity 0.6337 NPC301874
Remote Similarity 0.6333 NPC231655
Remote Similarity 0.6333 NPC302790
Remote Similarity 0.6331 NPC2823
Remote Similarity 0.633 NPC297532
Remote Similarity 0.6288 NPC476950
Remote Similarity 0.6288 NPC75999
Remote Similarity 0.6263 NPC271732
Remote Similarity 0.624 NPC143156
Remote Similarity 0.6224 NPC204141
Remote Similarity 0.622 NPC81561
Remote Similarity 0.622 NPC264580
Remote Similarity 0.6216 NPC92689
Remote Similarity 0.6176 NPC101165
Remote Similarity 0.6172 NPC291962
Remote Similarity 0.6172 NPC177684
Remote Similarity 0.6142 NPC148140
Remote Similarity 0.614 NPC108339
Remote Similarity 0.6131 NPC184437
Remote Similarity 0.6124 NPC161956
Remote Similarity 0.6124 NPC258531
Remote Similarity 0.6124 NPC112373
Remote Similarity 0.6122 NPC117032
Remote Similarity 0.6117 NPC271642
Remote Similarity 0.6103 NPC22079
Remote Similarity 0.6102 NPC83987
Remote Similarity 0.6087 NPC471319
Remote Similarity 0.6087 NPC471320
Remote Similarity 0.6081 NPC471132
Remote Similarity 0.6069 NPC143872
Remote Similarity 0.6058 NPC471322
Remote Similarity 0.6048 NPC27802
Remote Similarity 0.6031 NPC265605
Remote Similarity 0.6031 NPC48564
Remote Similarity 0.6031 NPC182570
Remote Similarity 0.6028 NPC207554
Remote Similarity 0.6019 NPC98976
Remote Similarity 0.6016 NPC31651
Remote Similarity 0.6 NPC94167
Remote Similarity 0.6 NPC150863
Remote Similarity 0.6 NPC172937
Remote Similarity 0.6 NPC84317
Remote Similarity 0.6 NPC328877
Remote Similarity 0.5972 NPC20144
Remote Similarity 0.5969 NPC240136
Remote Similarity 0.5969 NPC471402
Remote Similarity 0.5969 NPC297486
Remote Similarity 0.5957 NPC251722
Remote Similarity 0.5957 NPC314102
Remote Similarity 0.5954 NPC215519
Remote Similarity 0.5954 NPC475915
Remote Similarity 0.5954 NPC257490
Remote Similarity 0.594 NPC46358
Remote Similarity 0.5935 NPC77294
Remote Similarity 0.5935 NPC76540
Remote Similarity 0.5929 NPC198988
Remote Similarity 0.5929 NPC471123
Remote Similarity 0.5923 NPC54102
Remote Similarity 0.5923 NPC162689
Remote Similarity 0.5923 NPC91958
Remote Similarity 0.5923 NPC226143
Remote Similarity 0.5918 NPC114209
Remote Similarity 0.5913 NPC7067
Remote Similarity 0.5896 NPC476322
Remote Similarity 0.5891 NPC476566
Remote Similarity 0.589 NPC324445
Remote Similarity 0.5874 NPC471574
Remote Similarity 0.5874 NPC104483
Remote Similarity 0.5872 NPC104070
Remote Similarity 0.587 NPC282398
Remote Similarity 0.5867 NPC232798
Remote Similarity 0.5862 NPC42483
Remote Similarity 0.5854 NPC434
Remote Similarity 0.5854 NPC79618
Remote Similarity 0.5849 NPC317054
Remote Similarity 0.5845 NPC150259
Remote Similarity 0.5845 NPC469560
Remote Similarity 0.5839 NPC472245
Remote Similarity 0.5839 NPC280807
Remote Similarity 0.5833 NPC238499
Remote Similarity 0.5833 NPC59084
Remote Similarity 0.5833 NPC2949
Remote Similarity 0.5828 NPC476219
Remote Similarity 0.5828 NPC476297
Remote Similarity 0.5827 NPC57051
Remote Similarity 0.5821 NPC290094
Remote Similarity 0.5817 NPC154478
Remote Similarity 0.5816 NPC267508
Remote Similarity 0.5816 NPC325599
Remote Similarity 0.5814 NPC313673
Remote Similarity 0.5809 NPC478079
Remote Similarity 0.5804 NPC262295
Remote Similarity 0.5802 NPC143603
Remote Similarity 0.58 NPC469975
Remote Similarity 0.5793 NPC63157
Remote Similarity 0.5793 NPC473868
Remote Similarity 0.5789 NPC191444
Remote Similarity 0.5782 NPC469735
Remote Similarity 0.5779 NPC68650
Remote Similarity 0.5779 NPC470204
Remote Similarity 0.5778 NPC122718
Remote Similarity 0.5775 NPC325252
Remote Similarity 0.5769 NPC471130
Remote Similarity 0.5764 NPC88097
Remote Similarity 0.5764 NPC32002
Remote Similarity 0.5764 NPC73767
Remote Similarity 0.5764 NPC315348
Remote Similarity 0.5764 NPC316811
Remote Similarity 0.5763 NPC472258
Remote Similarity 0.5758 NPC279385
Remote Similarity 0.5758 NPC179605
Remote Similarity 0.5753 NPC136002
Remote Similarity 0.5752 NPC111233
Remote Similarity 0.5752 NPC30445
Remote Similarity 0.5746 NPC41174
Remote Similarity 0.5743 NPC469740
Remote Similarity 0.5742 NPC88970
Remote Similarity 0.5742 NPC470203
Remote Similarity 0.5739 NPC470926
Remote Similarity 0.5738 NPC469974
Remote Similarity 0.5738 NPC275467
Remote Similarity 0.5736 NPC218710
Remote Similarity 0.5735 NPC250476
Remote Similarity 0.5735 NPC146373
Remote Similarity 0.5735 NPC245244
Remote Similarity 0.5735 NPC166424
Remote Similarity 0.5732 NPC300631
Remote Similarity 0.5732 NPC49217
Remote Similarity 0.5725 NPC473417
Remote Similarity 0.5725 NPC314431
Remote Similarity 0.5714 NPC103292
Remote Similarity 0.5705 NPC247987
Remote Similarity 0.5705 NPC321617
Remote Similarity 0.5703 NPC235843
Remote Similarity 0.5702 NPC176858
Remote Similarity 0.5702 NPC173991
Remote Similarity 0.5701 NPC12857
Remote Similarity 0.5693 NPC476140
Remote Similarity 0.5693 NPC202957
Remote Similarity 0.5693 NPC169625
Remote Similarity 0.5683 NPC476131
Remote Similarity 0.5677 NPC122141
Remote Similarity 0.5676 NPC469525
Remote Similarity 0.5676 NPC169016
Remote Similarity 0.5672 NPC39818
Remote Similarity 0.5664 NPC218268
Remote Similarity 0.5664 NPC473031
Remote Similarity 0.5662 NPC27740
Remote Similarity 0.5659 NPC205652
Remote Similarity 0.5659 NPC473901
Remote Similarity 0.5658 NPC295021
Remote Similarity 0.5655 NPC110126
Remote Similarity 0.5652 NPC471311
Remote Similarity 0.5652 NPC471313
Remote Similarity 0.5646 NPC320863
Remote Similarity 0.5643 NPC69914

Drug Structure

External Identifiers

TTD   DIB008607
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   123984
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  256.17
ALogP  0.1726
MLogP  2.67
XLogP  4.243
HDA  4
HBD  0
Rotatable Bonds  7
TPSA  31.2
RO5 Violation  0