Drug Information

Drug ID:  NPD2095
Drug Name:  Golotimod
Molecular Formula:  C16H19N3O5
Canonical SMILES:  OC(=N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC[C@H](C(=O)O)N
Standard InCHI:  InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1
Standard InCHIKey:  CATMPQFFVNKDEY-YPMHNXCESA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2095

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 0.963 NPC149155
High Similarity 0.963 NPC203468
High Similarity 0.963 NPC110500
High Similarity 0.9573 NPC283219
High Similarity 0.9571 NPC267885
High Similarity 0.9464 NPC235684
High Similarity 0.9455 NPC126709
High Similarity 0.9455 NPC248041
High Similarity 0.9383 NPC78020
High Similarity 0.9277 NPC145885
High Similarity 0.9277 NPC14113
High Similarity 0.9277 NPC84827
High Similarity 0.924 NPC321708
High Similarity 0.9048 NPC111275
High Similarity 0.8994 NPC55772
High Similarity 0.8889 NPC71037
High Similarity 0.8882 NPC213468
High Similarity 0.8855 NPC160105
High Similarity 0.884 NPC476874
High Similarity 0.8793 NPC315555
High Similarity 0.8771 NPC262898
High Similarity 0.8743 NPC474561
High Similarity 0.8743 NPC49954
High Similarity 0.8727 NPC279918
High Similarity 0.8715 NPC179701
High Similarity 0.8713 NPC183662
High Similarity 0.8713 NPC217372
High Similarity 0.8713 NPC15573
High Similarity 0.869 NPC63751
High Similarity 0.8686 NPC62749
High Similarity 0.8675 NPC282231
High Similarity 0.8663 NPC219336
High Similarity 0.8647 NPC314603
High Similarity 0.8641 NPC473376
High Similarity 0.8636 NPC17059
High Similarity 0.8626 NPC315491
High Similarity 0.8626 NPC45459
High Similarity 0.8588 NPC213629
High Similarity 0.8571 NPC293917
High Similarity 0.8571 NPC228835
High Similarity 0.8537 NPC259644
High Similarity 0.8537 NPC469765
High Similarity 0.8537 NPC25008
High Similarity 0.8537 NPC73952
High Similarity 0.8537 NPC469763
High Similarity 0.8537 NPC469760
High Similarity 0.8537 NPC469786
High Similarity 0.8521 NPC54988
High Similarity 0.8512 NPC194640
Intermediate Similarity 0.8494 NPC469762
Intermediate Similarity 0.8485 NPC80597
Intermediate Similarity 0.8485 NPC212376
Intermediate Similarity 0.8485 NPC75540
Intermediate Similarity 0.8485 NPC70922
Intermediate Similarity 0.8485 NPC211572
Intermediate Similarity 0.8474 NPC229348
Intermediate Similarity 0.8457 NPC478158
Intermediate Similarity 0.8448 NPC11126
Intermediate Similarity 0.8434 NPC469785
Intermediate Similarity 0.8415 NPC171317
Intermediate Similarity 0.84 NPC469896
Intermediate Similarity 0.8394 NPC281049
Intermediate Similarity 0.8391 NPC59269
Intermediate Similarity 0.8371 NPC94752
Intermediate Similarity 0.8333 NPC230869
Intermediate Similarity 0.8333 NPC313640
Intermediate Similarity 0.8325 NPC207020
Intermediate Similarity 0.8294 NPC311276
Intermediate Similarity 0.8286 NPC248454
Intermediate Similarity 0.8282 NPC314372
Intermediate Similarity 0.8281 NPC54744
Intermediate Similarity 0.827 NPC100321
Intermediate Similarity 0.8261 NPC227582
Intermediate Similarity 0.8261 NPC156704
Intermediate Similarity 0.8261 NPC272483
Intermediate Similarity 0.8258 NPC165495
Intermediate Similarity 0.8249 NPC233936
Intermediate Similarity 0.8238 NPC478157
Intermediate Similarity 0.8232 NPC83111
Intermediate Similarity 0.8226 NPC213308
Intermediate Similarity 0.8222 NPC278434
Intermediate Similarity 0.8207 NPC11445
Intermediate Similarity 0.8202 NPC469358
Intermediate Similarity 0.8177 NPC82370
Intermediate Similarity 0.8176 NPC131718
Intermediate Similarity 0.8171 NPC469938
Intermediate Similarity 0.816 NPC190296
Intermediate Similarity 0.8158 NPC54420
Intermediate Similarity 0.8152 NPC195239
Intermediate Similarity 0.8152 NPC157828
Intermediate Similarity 0.8138 NPC193761
Intermediate Similarity 0.8135 NPC75634
Intermediate Similarity 0.8132 NPC154339
Intermediate Similarity 0.8128 NPC252338
Intermediate Similarity 0.8118 NPC131887
Intermediate Similarity 0.8118 NPC473640
Intermediate Similarity 0.8118 NPC67288
Intermediate Similarity 0.8107 NPC285469
Intermediate Similarity 0.8101 NPC163055
Intermediate Similarity 0.8098 NPC88315
Intermediate Similarity 0.809 NPC91179
Intermediate Similarity 0.8085 NPC475506
Intermediate Similarity 0.8084 NPC24678
Intermediate Similarity 0.8084 NPC105818
Intermediate Similarity 0.8081 NPC40779
Intermediate Similarity 0.8077 NPC175474
Intermediate Similarity 0.8073 NPC162860
Intermediate Similarity 0.8063 NPC88008
Intermediate Similarity 0.8063 NPC323927
Intermediate Similarity 0.8061 NPC159856
Intermediate Similarity 0.8046 NPC201700
Intermediate Similarity 0.8042 NPC476073
Intermediate Similarity 0.8042 NPC155143
Intermediate Similarity 0.8032 NPC470497
Intermediate Similarity 0.8022 NPC317030
Intermediate Similarity 0.8021 NPC470499
Intermediate Similarity 0.8011 NPC15102
Intermediate Similarity 0.8011 NPC280290
Intermediate Similarity 0.8 NPC267343
Intermediate Similarity 0.799 NPC320968
Intermediate Similarity 0.7989 NPC473763
Intermediate Similarity 0.7989 NPC117244
Intermediate Similarity 0.7979 NPC74413
Intermediate Similarity 0.7977 NPC102423
Intermediate Similarity 0.7967 NPC474707
Intermediate Similarity 0.7957 NPC202812
Intermediate Similarity 0.7933 NPC248462
Intermediate Similarity 0.7927 NPC469784
Intermediate Similarity 0.7927 NPC469768
Intermediate Similarity 0.7927 NPC469767
Intermediate Similarity 0.7927 NPC469779
Intermediate Similarity 0.7927 NPC469783
Intermediate Similarity 0.7927 NPC469761
Intermediate Similarity 0.7927 NPC469780
Intermediate Similarity 0.7923 NPC204565
Intermediate Similarity 0.7919 NPC16667
Intermediate Similarity 0.791 NPC64216
Intermediate Similarity 0.7903 NPC269886
Intermediate Similarity 0.7903 NPC472210
Intermediate Similarity 0.7903 NPC247735
Intermediate Similarity 0.7903 NPC81802
Intermediate Similarity 0.7903 NPC472295
Intermediate Similarity 0.7901 NPC96102
Intermediate Similarity 0.7892 NPC138370
Intermediate Similarity 0.7887 NPC223791
Intermediate Similarity 0.7887 NPC107077
Intermediate Similarity 0.7887 NPC271862
Intermediate Similarity 0.788 NPC173028
Intermediate Similarity 0.788 NPC65215
Intermediate Similarity 0.7879 NPC469766
Intermediate Similarity 0.7879 NPC477715
Intermediate Similarity 0.7877 NPC64436
Intermediate Similarity 0.7866 NPC73767
Intermediate Similarity 0.7861 NPC294693
Intermediate Similarity 0.7857 NPC477003
Intermediate Similarity 0.7857 NPC471957
Intermediate Similarity 0.7853 NPC84911
Intermediate Similarity 0.7853 NPC105127
Intermediate Similarity 0.7853 NPC260900
Intermediate Similarity 0.7849 NPC477167
Intermediate Similarity 0.7849 NPC472292
Intermediate Similarity 0.7849 NPC473342
Intermediate Similarity 0.7839 NPC477714
Intermediate Similarity 0.7838 NPC329858
Intermediate Similarity 0.7838 NPC314333
Intermediate Similarity 0.7836 NPC207726
Intermediate Similarity 0.7835 NPC127677
Intermediate Similarity 0.7835 NPC258062
Intermediate Similarity 0.7831 NPC50503
Intermediate Similarity 0.7831 NPC52557
Intermediate Similarity 0.7828 NPC36405
Intermediate Similarity 0.7826 NPC472323
Intermediate Similarity 0.7819 NPC472293
Intermediate Similarity 0.7814 NPC188387
Intermediate Similarity 0.7814 NPC163421
Intermediate Similarity 0.7814 NPC314002
Intermediate Similarity 0.7812 NPC476098
Intermediate Similarity 0.7812 NPC98715
Intermediate Similarity 0.7811 NPC473317
Intermediate Similarity 0.7809 NPC313791
Intermediate Similarity 0.7806 NPC72956
Intermediate Similarity 0.7803 NPC135141
Intermediate Similarity 0.7803 NPC92796
Intermediate Similarity 0.7802 NPC220765
Intermediate Similarity 0.7801 NPC300183
Intermediate Similarity 0.7791 NPC261195
Intermediate Similarity 0.7791 NPC29886
Intermediate Similarity 0.7789 NPC472285
Intermediate Similarity 0.7784 NPC225821
Intermediate Similarity 0.7784 NPC63199
Intermediate Similarity 0.7784 NPC46225
Intermediate Similarity 0.7784 NPC111602
Intermediate Similarity 0.7784 NPC196251
Intermediate Similarity 0.7784 NPC102338
Intermediate Similarity 0.7778 NPC474412
Intermediate Similarity 0.7778 NPC151939
Intermediate Similarity 0.7778 NPC284775
Intermediate Similarity 0.7772 NPC171171
Intermediate Similarity 0.7766 NPC6865
Intermediate Similarity 0.7766 NPC220151

Drug Structure

External Identifiers

TTD   DIB003684
DrugBank   DB05475
ChEMBL   CHEMBL2103812
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  229305-39-9

Drug Properties

Molecular Weight  333.13
ALogP  -2.2365
MLogP  2.34
XLogP  -1.607
HDA  8
HBD  5
Rotatable Bonds  12
TPSA  149
RO5 Violation  0