Drug Information

Drug ID:  NPD5611
Drug Name:  Terbogrel
Molecular Formula:  C23H27N5O2
Canonical SMILES:  N#CN=C(NC(C)(C)C)Nc1cccc(c1)/C(=CCCCC(=O)O)/c1cccnc1
Standard InCHI:  InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+
Standard InCHIKey:  XUTLOCQNGLJNSA-RGVLZGJSSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5611

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 0.7742 NPC471322
Intermediate Similarity 0.7614 NPC213468
Intermediate Similarity 0.7514 NPC78020
Intermediate Similarity 0.75 NPC267885
Intermediate Similarity 0.7484 NPC471313
Intermediate Similarity 0.7484 NPC471311
Intermediate Similarity 0.7468 NPC322488
Intermediate Similarity 0.7452 NPC282398
Intermediate Similarity 0.7443 NPC203468
Intermediate Similarity 0.7443 NPC149155
Intermediate Similarity 0.7443 NPC469938
Intermediate Similarity 0.7443 NPC110500
Intermediate Similarity 0.744 NPC469760
Intermediate Similarity 0.744 NPC259644
Intermediate Similarity 0.744 NPC25008
Intermediate Similarity 0.744 NPC469765
Intermediate Similarity 0.744 NPC73952
Intermediate Similarity 0.744 NPC469786
Intermediate Similarity 0.744 NPC469763
Intermediate Similarity 0.7416 NPC248041
Intermediate Similarity 0.7416 NPC126709
Intermediate Similarity 0.7396 NPC212376
Intermediate Similarity 0.7396 NPC70922
Intermediate Similarity 0.7396 NPC211572
Intermediate Similarity 0.7396 NPC80597
Intermediate Similarity 0.7396 NPC75540
Intermediate Similarity 0.7394 NPC314372
Intermediate Similarity 0.7382 NPC473376
Intermediate Similarity 0.7377 NPC321708
Intermediate Similarity 0.7363 NPC62749
Intermediate Similarity 0.7363 NPC235684
Intermediate Similarity 0.7356 NPC49217
Intermediate Similarity 0.7325 NPC89490
Intermediate Similarity 0.7318 NPC283219
Intermediate Similarity 0.731 NPC469762
Intermediate Similarity 0.7296 NPC101165
Intermediate Similarity 0.7296 NPC256893
Intermediate Similarity 0.7283 NPC470203
Intermediate Similarity 0.7278 NPC475105
Intermediate Similarity 0.7278 NPC475090
Intermediate Similarity 0.7278 NPC329896
Intermediate Similarity 0.7278 NPC16659
Intermediate Similarity 0.7273 NPC190296
Intermediate Similarity 0.7268 NPC94752
Intermediate Similarity 0.7263 NPC145885
Intermediate Similarity 0.7263 NPC14113
Intermediate Similarity 0.7263 NPC111275
Intermediate Similarity 0.7263 NPC84827
Intermediate Similarity 0.7257 NPC160105
Intermediate Similarity 0.7257 NPC49954
Intermediate Similarity 0.7257 NPC474561
Intermediate Similarity 0.7253 NPC228835
Intermediate Similarity 0.7251 NPC469785
Intermediate Similarity 0.7244 NPC245244
Intermediate Similarity 0.7244 NPC166424
Intermediate Similarity 0.7244 NPC146373
Intermediate Similarity 0.7241 NPC311276
Intermediate Similarity 0.7238 NPC71037
Intermediate Similarity 0.7226 NPC290094
Intermediate Similarity 0.7225 NPC470204
Intermediate Similarity 0.7222 NPC55772
Intermediate Similarity 0.7222 NPC265710
Intermediate Similarity 0.7222 NPC248462
Intermediate Similarity 0.7219 NPC105818
Intermediate Similarity 0.7219 NPC24678
Intermediate Similarity 0.7213 NPC280290
Intermediate Similarity 0.7209 NPC129721
Intermediate Similarity 0.7191 NPC477976
Intermediate Similarity 0.7188 NPC324611
Intermediate Similarity 0.7184 NPC282231
Intermediate Similarity 0.7151 NPC317054
Intermediate Similarity 0.7143 NPC143872
Intermediate Similarity 0.7143 NPC40779
Intermediate Similarity 0.7127 NPC11126
Intermediate Similarity 0.7126 NPC279918
Intermediate Similarity 0.7124 NPC91958
Intermediate Similarity 0.7119 NPC63751
Intermediate Similarity 0.7117 NPC29702
Intermediate Similarity 0.7101 NPC477974
Intermediate Similarity 0.71 NPC147983
Intermediate Similarity 0.71 NPC177996
Intermediate Similarity 0.7095 NPC314603
Intermediate Similarity 0.7089 NPC202957
Intermediate Similarity 0.7089 NPC169625
Intermediate Similarity 0.7085 NPC54744
Intermediate Similarity 0.7083 NPC159856
Intermediate Similarity 0.7079 NPC194411
Intermediate Similarity 0.7074 NPC304187
Intermediate Similarity 0.7074 NPC477166
Intermediate Similarity 0.7074 NPC477167
Intermediate Similarity 0.7074 NPC473342
Intermediate Similarity 0.7073 NPC314102
Intermediate Similarity 0.7073 NPC65408
Intermediate Similarity 0.7073 NPC471312
Intermediate Similarity 0.7073 NPC251722
Intermediate Similarity 0.7072 NPC473380
Intermediate Similarity 0.7072 NPC240088
Intermediate Similarity 0.707 NPC27740
Intermediate Similarity 0.7065 NPC285923
Intermediate Similarity 0.7062 NPC41717
Intermediate Similarity 0.7059 NPC240136
Intermediate Similarity 0.7059 NPC297486
Intermediate Similarity 0.7059 NPC471402
Intermediate Similarity 0.7048 NPC469780
Intermediate Similarity 0.7048 NPC469761
Intermediate Similarity 0.7048 NPC469768
Intermediate Similarity 0.7048 NPC469767
Intermediate Similarity 0.7048 NPC469779
Intermediate Similarity 0.7048 NPC469784
Intermediate Similarity 0.7048 NPC469783
Intermediate Similarity 0.7045 NPC194640
Intermediate Similarity 0.7043 NPC17059
Intermediate Similarity 0.7033 NPC219336
Intermediate Similarity 0.7024 NPC64216
Intermediate Similarity 0.7022 NPC201700
Intermediate Similarity 0.701 NPC476874
Intermediate Similarity 0.7006 NPC46358
Intermediate Similarity 0.7006 NPC469766
Intermediate Similarity 0.7006 NPC477975
Intermediate Similarity 0.7005 NPC213629
Intermediate Similarity 0.7 NPC471957
Intermediate Similarity 0.7 NPC105811
Remote Similarity 0.6994 NPC209362
Remote Similarity 0.6989 NPC315555
Remote Similarity 0.6989 NPC225018
Remote Similarity 0.6988 NPC73767
Remote Similarity 0.6982 NPC204141
Remote Similarity 0.6982 NPC467188
Remote Similarity 0.6978 NPC15573
Remote Similarity 0.6978 NPC68354
Remote Similarity 0.6978 NPC248454
Remote Similarity 0.6978 NPC183662
Remote Similarity 0.6978 NPC217372
Remote Similarity 0.6978 NPC64436
Remote Similarity 0.6978 NPC59269
Remote Similarity 0.6977 NPC470233
Remote Similarity 0.6971 NPC56765
Remote Similarity 0.6971 NPC135141
Remote Similarity 0.6971 NPC92796
Remote Similarity 0.697 NPC84911
Remote Similarity 0.6966 NPC54988
Remote Similarity 0.6962 NPC476322
Remote Similarity 0.6961 NPC275305
Remote Similarity 0.6961 NPC37423
Remote Similarity 0.6949 NPC469813
Remote Similarity 0.6949 NPC476446
Remote Similarity 0.6949 NPC78375
Remote Similarity 0.6943 NPC293917
Remote Similarity 0.6932 NPC122141
Remote Similarity 0.6932 NPC131718
Remote Similarity 0.6931 NPC117244
Remote Similarity 0.6931 NPC473763
Remote Similarity 0.6927 NPC473317
Remote Similarity 0.6927 NPC272483
Remote Similarity 0.6927 NPC262898
Remote Similarity 0.6923 NPC471323
Remote Similarity 0.6919 NPC469358
Remote Similarity 0.6915 NPC175474
Remote Similarity 0.6914 NPC213914
Remote Similarity 0.6914 NPC286427
Remote Similarity 0.6911 NPC195239
Remote Similarity 0.6911 NPC157828
Remote Similarity 0.6909 NPC261195
Remote Similarity 0.6909 NPC29886
Remote Similarity 0.6909 NPC96102
Remote Similarity 0.6909 NPC328029
Remote Similarity 0.6906 NPC313791
Remote Similarity 0.6903 NPC143603
Remote Similarity 0.6901 NPC179787
Remote Similarity 0.6901 NPC201380
Remote Similarity 0.69 NPC320968
Remote Similarity 0.6886 NPC316811
Remote Similarity 0.6886 NPC32002
Remote Similarity 0.6886 NPC315348
Remote Similarity 0.6886 NPC110126
Remote Similarity 0.6885 NPC157583
Remote Similarity 0.6882 NPC108011
Remote Similarity 0.6882 NPC207851
Remote Similarity 0.6882 NPC467063
Remote Similarity 0.6879 NPC265605
Remote Similarity 0.6879 NPC182570
Remote Similarity 0.6879 NPC48564
Remote Similarity 0.6879 NPC70406
Remote Similarity 0.6878 NPC95783
Remote Similarity 0.6875 NPC179701
Remote Similarity 0.6875 NPC41257
Remote Similarity 0.6875 NPC11445
Remote Similarity 0.6875 NPC230869
Remote Similarity 0.6867 NPC114310
Remote Similarity 0.6867 NPC150259
Remote Similarity 0.6867 NPC105127
Remote Similarity 0.6866 NPC6865
Remote Similarity 0.6866 NPC153980
Remote Similarity 0.6862 NPC278434
Remote Similarity 0.686 NPC321911
Remote Similarity 0.6854 NPC90723
Remote Similarity 0.6848 NPC215795
Remote Similarity 0.6848 NPC176199
Remote Similarity 0.6845 NPC279081
Remote Similarity 0.6842 NPC63545

Drug Structure

External Identifiers

TTD   DCL000316
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6449876
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  405.22
ALogP  0.7338
MLogP  3.22
XLogP  5.106
HDA  7
HBD  3
Rotatable Bonds  14
TPSA  110.4
RO5 Violation  1