Drug Information

Drug ID:  NPD4181
Drug Name:  terguride
Molecular Formula:  C20H28N4O
Canonical SMILES:  CCN(C(=N[C@@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)O)CC
Standard InCHI:  InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1
Standard InCHIKey:  JOAHPSVPXZTVEP-YXJHDRRASA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4181

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 0.9241 NPC56765
High Similarity 0.9 NPC318065
High Similarity 0.9 NPC206819
High Similarity 0.8963 NPC194411
High Similarity 0.8802 NPC275305
High Similarity 0.8802 NPC37423
High Similarity 0.8765 NPC41257
High Similarity 0.8757 NPC215795
High Similarity 0.8757 NPC176199
High Similarity 0.872 NPC90723
High Similarity 0.8704 NPC286427
High Similarity 0.8698 NPC68354
High Similarity 0.8625 NPC33421
High Similarity 0.8598 NPC215584
High Similarity 0.8598 NPC44773
High Similarity 0.8523 NPC95783
Intermediate Similarity 0.8434 NPC470203
Intermediate Similarity 0.8415 NPC51054
Intermediate Similarity 0.8375 NPC314372
Intermediate Similarity 0.8373 NPC470204
Intermediate Similarity 0.8365 NPC190296
Intermediate Similarity 0.8293 NPC325903
Intermediate Similarity 0.8291 NPC73767
Intermediate Similarity 0.8284 NPC49217
Intermediate Similarity 0.8282 NPC105818
Intermediate Similarity 0.8282 NPC24678
Intermediate Similarity 0.8263 NPC122141
Intermediate Similarity 0.8261 NPC204141
Intermediate Similarity 0.8239 NPC469768
Intermediate Similarity 0.8239 NPC469783
Intermediate Similarity 0.8239 NPC469767
Intermediate Similarity 0.8239 NPC469761
Intermediate Similarity 0.8239 NPC469779
Intermediate Similarity 0.8239 NPC469784
Intermediate Similarity 0.8239 NPC469780
Intermediate Similarity 0.8221 NPC321911
Intermediate Similarity 0.821 NPC143872
Intermediate Similarity 0.8187 NPC469766
Intermediate Similarity 0.8182 NPC469786
Intermediate Similarity 0.8182 NPC25008
Intermediate Similarity 0.8182 NPC259644
Intermediate Similarity 0.8182 NPC469760
Intermediate Similarity 0.8182 NPC73952
Intermediate Similarity 0.8182 NPC469765
Intermediate Similarity 0.8182 NPC469763
Intermediate Similarity 0.8176 NPC110126
Intermediate Similarity 0.8171 NPC53947
Intermediate Similarity 0.8165 NPC84911
Intermediate Similarity 0.816 NPC179787
Intermediate Similarity 0.816 NPC469811
Intermediate Similarity 0.816 NPC201380
Intermediate Similarity 0.816 NPC471957
Intermediate Similarity 0.8148 NPC159856
Intermediate Similarity 0.8133 NPC70922
Intermediate Similarity 0.8133 NPC80597
Intermediate Similarity 0.8133 NPC212376
Intermediate Similarity 0.8133 NPC75540
Intermediate Similarity 0.8133 NPC211572
Intermediate Similarity 0.8129 NPC201700
Intermediate Similarity 0.8121 NPC470233
Intermediate Similarity 0.8103 NPC280852
Intermediate Similarity 0.8101 NPC325252
Intermediate Similarity 0.8101 NPC29886
Intermediate Similarity 0.8101 NPC261195
Intermediate Similarity 0.8101 NPC96102
Intermediate Similarity 0.8098 NPC63545
Intermediate Similarity 0.8095 NPC135141
Intermediate Similarity 0.8095 NPC92796
Intermediate Similarity 0.807 NPC160105
Intermediate Similarity 0.807 NPC474561
Intermediate Similarity 0.807 NPC49954
Intermediate Similarity 0.8068 NPC16659
Intermediate Similarity 0.8063 NPC88097
Intermediate Similarity 0.8057 NPC151939
Intermediate Similarity 0.805 NPC105127
Intermediate Similarity 0.8049 NPC21605
Intermediate Similarity 0.8038 NPC198988
Intermediate Similarity 0.8023 NPC63751
Intermediate Similarity 0.8011 NPC265710
Intermediate Similarity 0.8 NPC225018
Intermediate Similarity 0.7988 NPC221786
Intermediate Similarity 0.7988 NPC288838
Intermediate Similarity 0.7988 NPC475990
Intermediate Similarity 0.7988 NPC474880
Intermediate Similarity 0.7978 NPC19679
Intermediate Similarity 0.7976 NPC469785
Intermediate Similarity 0.7966 NPC300688
Intermediate Similarity 0.7964 NPC200214
Intermediate Similarity 0.7963 NPC473868
Intermediate Similarity 0.7963 NPC63157
Intermediate Similarity 0.7953 NPC317105
Intermediate Similarity 0.7944 NPC94752
Intermediate Similarity 0.7937 NPC314102
Intermediate Similarity 0.7937 NPC251722
Intermediate Similarity 0.7929 NPC236711
Intermediate Similarity 0.7929 NPC216643
Intermediate Similarity 0.7929 NPC469762
Intermediate Similarity 0.7904 NPC216713
Intermediate Similarity 0.7903 NPC265576
Intermediate Similarity 0.7901 NPC279081
Intermediate Similarity 0.7901 NPC59084
Intermediate Similarity 0.7895 NPC282231
Intermediate Similarity 0.7888 NPC169433
Intermediate Similarity 0.7886 NPC314603
Intermediate Similarity 0.7853 NPC473380
Intermediate Similarity 0.7853 NPC59269
Intermediate Similarity 0.7853 NPC240088
Intermediate Similarity 0.7849 NPC194640
Intermediate Similarity 0.7849 NPC311276
Intermediate Similarity 0.7848 NPC82295
Intermediate Similarity 0.7844 NPC40070
Intermediate Similarity 0.7836 NPC229173
Intermediate Similarity 0.7836 NPC279918
Intermediate Similarity 0.7833 NPC228835
Intermediate Similarity 0.7831 NPC477134
Intermediate Similarity 0.7831 NPC470111
Intermediate Similarity 0.7821 NPC307191
Intermediate Similarity 0.7818 NPC470440
Intermediate Similarity 0.7809 NPC213468
Intermediate Similarity 0.7809 NPC11126
Intermediate Similarity 0.7797 NPC474958
Intermediate Similarity 0.7791 NPC230002
Intermediate Similarity 0.7791 NPC2949
Intermediate Similarity 0.779 NPC15102
Intermediate Similarity 0.7778 NPC6436
Intermediate Similarity 0.7764 NPC218268
Intermediate Similarity 0.7754 NPC229332
Intermediate Similarity 0.7746 NPC40779
Intermediate Similarity 0.7746 NPC21174
Intermediate Similarity 0.7746 NPC271797
Intermediate Similarity 0.774 NPC329688
Intermediate Similarity 0.774 NPC189812
Intermediate Similarity 0.773 NPC316359
Intermediate Similarity 0.773 NPC312092
Intermediate Similarity 0.773 NPC315617
Intermediate Similarity 0.7727 NPC201634
Intermediate Similarity 0.7716 NPC125746
Intermediate Similarity 0.7714 NPC317430
Intermediate Similarity 0.7684 NPC472123
Intermediate Similarity 0.7684 NPC313791
Intermediate Similarity 0.7683 NPC115611
Intermediate Similarity 0.7673 NPC282398
Intermediate Similarity 0.7663 NPC213629
Intermediate Similarity 0.7661 NPC184476
Intermediate Similarity 0.7657 NPC54988
Intermediate Similarity 0.7644 NPC472587
Intermediate Similarity 0.7644 NPC247987
Intermediate Similarity 0.7637 NPC108011
Intermediate Similarity 0.7637 NPC472294
Intermediate Similarity 0.7634 NPC314058
Intermediate Similarity 0.7634 NPC316018
Intermediate Similarity 0.7634 NPC47190
Intermediate Similarity 0.763 NPC131718
Intermediate Similarity 0.7627 NPC82331
Intermediate Similarity 0.7625 NPC475450
Intermediate Similarity 0.7624 NPC233936
Intermediate Similarity 0.7617 NPC475288
Intermediate Similarity 0.7607 NPC150259
Intermediate Similarity 0.7602 NPC38736
Intermediate Similarity 0.7602 NPC476219
Intermediate Similarity 0.7602 NPC34844
Intermediate Similarity 0.76 NPC280864
Intermediate Similarity 0.76 NPC17751
Intermediate Similarity 0.7596 NPC308931
Intermediate Similarity 0.7596 NPC99939
Intermediate Similarity 0.759 NPC20144
Intermediate Similarity 0.7588 NPC470823
Intermediate Similarity 0.7574 NPC37548
Intermediate Similarity 0.7572 NPC230869
Intermediate Similarity 0.7571 NPC474897
Intermediate Similarity 0.7571 NPC280548
Intermediate Similarity 0.7562 NPC22079
Intermediate Similarity 0.7562 NPC475428
Intermediate Similarity 0.7556 NPC248454
Intermediate Similarity 0.7554 NPC474707
Intermediate Similarity 0.7544 NPC141926
Intermediate Similarity 0.7543 NPC478182
Intermediate Similarity 0.7542 NPC317054
Intermediate Similarity 0.754 NPC477167
Intermediate Similarity 0.754 NPC304187
Intermediate Similarity 0.754 NPC473342
Intermediate Similarity 0.754 NPC477166
Intermediate Similarity 0.7528 NPC470498
Intermediate Similarity 0.7516 NPC179365
Intermediate Similarity 0.7516 NPC471322
Intermediate Similarity 0.7514 NPC317030
Intermediate Similarity 0.7514 NPC129721
Intermediate Similarity 0.7514 NPC167635
Intermediate Similarity 0.7514 NPC193740
Intermediate Similarity 0.7514 NPC17059
Intermediate Similarity 0.7514 NPC204565
Intermediate Similarity 0.75 NPC476297
Intermediate Similarity 0.75 NPC274229
Intermediate Similarity 0.75 NPC473587
Intermediate Similarity 0.7488 NPC155444
Intermediate Similarity 0.7487 NPC473362
Intermediate Similarity 0.7487 NPC166492
Intermediate Similarity 0.7486 NPC477611
Intermediate Similarity 0.7475 NPC153980
Intermediate Similarity 0.7475 NPC6865

Drug Structure

External Identifiers

TTD   DNCL001870
DrugBank  
ChEMBL  
IUPHAR/BPS   56
PharmaGKB  
KEGG Drug  
PubChem CID   443951
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  340.23
ALogP  0.1366
MLogP  3.11
XLogP  3.578
HDA  5
HBD  2
Rotatable Bonds  8
TPSA  54.86
RO5 Violation  0