Drug Information

Drug ID:  NPD1403
Drug Name:  Sumatriptan Succinate
Molecular Formula:  C14H21N3O2S.C4H6O4
Canonical SMILES:  OC(=O)CCC(=O)O.CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2
Standard InCHI:  InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
Standard InCHIKey:  PORMUFZNYQJOEI-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1403

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 0.8912 NPC73767
High Similarity 0.8784 NPC110126
High Similarity 0.8776 NPC84911
High Similarity 0.8766 NPC200214
High Similarity 0.875 NPC471957
High Similarity 0.8725 NPC469779
High Similarity 0.8725 NPC469768
High Similarity 0.8725 NPC469761
High Similarity 0.8725 NPC469780
High Similarity 0.8725 NPC469783
High Similarity 0.8725 NPC469767
High Similarity 0.8725 NPC469784
High Similarity 0.8707 NPC261195
High Similarity 0.8707 NPC96102
High Similarity 0.8707 NPC29886
High Similarity 0.8701 NPC470823
High Similarity 0.8701 NPC216713
High Similarity 0.8667 NPC469766
High Similarity 0.8649 NPC105127
High Similarity 0.8618 NPC314372
High Similarity 0.8609 NPC190296
Intermediate Similarity 0.8477 NPC279081
Intermediate Similarity 0.8435 NPC82295
Intermediate Similarity 0.8397 NPC24678
Intermediate Similarity 0.8397 NPC105818
Intermediate Similarity 0.8385 NPC90723
Intermediate Similarity 0.8377 NPC159856
Intermediate Similarity 0.8355 NPC230002
Intermediate Similarity 0.8313 NPC206819
Intermediate Similarity 0.8313 NPC318065
Intermediate Similarity 0.8313 NPC56765
Intermediate Similarity 0.8291 NPC469760
Intermediate Similarity 0.8291 NPC259644
Intermediate Similarity 0.8291 NPC469765
Intermediate Similarity 0.8291 NPC469763
Intermediate Similarity 0.8291 NPC25008
Intermediate Similarity 0.8291 NPC469786
Intermediate Similarity 0.8291 NPC73952
Intermediate Similarity 0.828 NPC53947
Intermediate Similarity 0.8239 NPC70922
Intermediate Similarity 0.8239 NPC75540
Intermediate Similarity 0.8239 NPC80597
Intermediate Similarity 0.8239 NPC212376
Intermediate Similarity 0.8239 NPC211572
Intermediate Similarity 0.8217 NPC321911
Intermediate Similarity 0.8205 NPC143872
Intermediate Similarity 0.8205 NPC288838
Intermediate Similarity 0.8153 NPC201380
Intermediate Similarity 0.8153 NPC469811
Intermediate Similarity 0.8153 NPC179787
Intermediate Similarity 0.8148 NPC215584
Intermediate Similarity 0.8148 NPC44773
Intermediate Similarity 0.8137 NPC469762
Intermediate Similarity 0.8137 NPC286427
Intermediate Similarity 0.8125 NPC34844
Intermediate Similarity 0.8089 NPC63545
Intermediate Similarity 0.8086 NPC41257
Intermediate Similarity 0.8075 NPC469785
Intermediate Similarity 0.8072 NPC194411
Intermediate Similarity 0.8067 NPC179365
Intermediate Similarity 0.8063 NPC141926
Intermediate Similarity 0.8049 NPC311276
Intermediate Similarity 0.8047 NPC248454
Intermediate Similarity 0.8039 NPC150259
Intermediate Similarity 0.8026 NPC198988
Intermediate Similarity 0.8 NPC22079
Intermediate Similarity 0.8 NPC470233
Intermediate Similarity 0.7988 NPC282231
Intermediate Similarity 0.7975 NPC135141
Intermediate Similarity 0.7975 NPC92796
Intermediate Similarity 0.7974 NPC325252
Intermediate Similarity 0.7974 NPC218268
Intermediate Similarity 0.7952 NPC474561
Intermediate Similarity 0.7952 NPC49954
Intermediate Similarity 0.7952 NPC160105
Intermediate Similarity 0.795 NPC325903
Intermediate Similarity 0.7947 NPC475450
Intermediate Similarity 0.7941 NPC68354
Intermediate Similarity 0.7939 NPC40779
Intermediate Similarity 0.7939 NPC194640
Intermediate Similarity 0.7933 NPC473587
Intermediate Similarity 0.7929 NPC37423
Intermediate Similarity 0.7929 NPC275305
Intermediate Similarity 0.7927 NPC279918
Intermediate Similarity 0.7922 NPC314102
Intermediate Similarity 0.7922 NPC251722
Intermediate Similarity 0.7914 NPC236711
Intermediate Similarity 0.7914 NPC216643
Intermediate Similarity 0.7911 NPC285731
Intermediate Similarity 0.7885 NPC59084
Intermediate Similarity 0.7885 NPC2949
Intermediate Similarity 0.7881 NPC475428
Intermediate Similarity 0.7867 NPC473762
Intermediate Similarity 0.7866 NPC474791
Intermediate Similarity 0.7861 NPC163055
Intermediate Similarity 0.7844 NPC49217
Intermediate Similarity 0.7834 NPC473868
Intermediate Similarity 0.7834 NPC63157
Intermediate Similarity 0.7823 NPC41174
Intermediate Similarity 0.7821 NPC88097
Intermediate Similarity 0.7818 NPC470204
Intermediate Similarity 0.7818 NPC131718
Intermediate Similarity 0.7812 NPC21605
Intermediate Similarity 0.7798 NPC201700
Intermediate Similarity 0.7798 NPC63751
Intermediate Similarity 0.7791 NPC176199
Intermediate Similarity 0.7791 NPC215795
Intermediate Similarity 0.7791 NPC38736
Intermediate Similarity 0.7771 NPC470203
Intermediate Similarity 0.7765 NPC314603
Intermediate Similarity 0.7764 NPC124005
Intermediate Similarity 0.7758 NPC230869
Intermediate Similarity 0.775 NPC316069
Intermediate Similarity 0.7738 NPC54988
Intermediate Similarity 0.7733 NPC250361
Intermediate Similarity 0.7733 NPC14113
Intermediate Similarity 0.7733 NPC84827
Intermediate Similarity 0.7733 NPC145885
Intermediate Similarity 0.7727 NPC474707
Intermediate Similarity 0.7725 NPC149265
Intermediate Similarity 0.7716 NPC33421
Intermediate Similarity 0.7711 NPC122141
Intermediate Similarity 0.7706 NPC470498
Intermediate Similarity 0.7692 NPC125746
Intermediate Similarity 0.7688 NPC470440
Intermediate Similarity 0.7688 NPC11126
Intermediate Similarity 0.7684 NPC204565
Intermediate Similarity 0.7684 NPC317030
Intermediate Similarity 0.7662 NPC473930
Intermediate Similarity 0.7658 NPC115611
Intermediate Similarity 0.7644 NPC164228
Intermediate Similarity 0.7643 NPC169433
Intermediate Similarity 0.764 NPC173028
Intermediate Similarity 0.764 NPC65215
Intermediate Similarity 0.7636 NPC51054
Intermediate Similarity 0.7619 NPC317105
Intermediate Similarity 0.7619 NPC102423
Intermediate Similarity 0.7607 NPC148592
Intermediate Similarity 0.7602 NPC82331
Intermediate Similarity 0.76 NPC233936
Intermediate Similarity 0.7593 NPC470111
Intermediate Similarity 0.759 NPC469897
Intermediate Similarity 0.7588 NPC78020
Intermediate Similarity 0.7586 NPC213468
Intermediate Similarity 0.7586 NPC265710
Intermediate Similarity 0.7578 NPC204141
Intermediate Similarity 0.7574 NPC280864
Intermediate Similarity 0.7574 NPC17751
Intermediate Similarity 0.7572 NPC267885
Intermediate Similarity 0.756 NPC16667
Intermediate Similarity 0.7558 NPC313791
Intermediate Similarity 0.7546 NPC2272
Intermediate Similarity 0.7546 NPC37548
Intermediate Similarity 0.7546 NPC187951
Intermediate Similarity 0.7543 NPC16659
Intermediate Similarity 0.7533 NPC46358
Intermediate Similarity 0.7532 NPC282398
Intermediate Similarity 0.7531 NPC129042
Intermediate Similarity 0.753 NPC184476
Intermediate Similarity 0.7529 NPC473380
Intermediate Similarity 0.7529 NPC151939
Intermediate Similarity 0.7529 NPC59269
Intermediate Similarity 0.7529 NPC240088
Intermediate Similarity 0.7527 NPC294693
Intermediate Similarity 0.7516 NPC242556
Intermediate Similarity 0.7514 NPC228835
Intermediate Similarity 0.7514 NPC149155
Intermediate Similarity 0.7514 NPC110500
Intermediate Similarity 0.7514 NPC203468
Intermediate Similarity 0.75 NPC40070
Intermediate Similarity 0.7486 NPC126709
Intermediate Similarity 0.7486 NPC248041
Intermediate Similarity 0.7483 NPC27740
Intermediate Similarity 0.7473 NPC474177
Intermediate Similarity 0.7471 NPC280852
Intermediate Similarity 0.7471 NPC474958
Intermediate Similarity 0.7471 NPC274229
Intermediate Similarity 0.7471 NPC42372
Intermediate Similarity 0.7457 NPC477611
Intermediate Similarity 0.7443 NPC300688
Intermediate Similarity 0.7443 NPC314919
Intermediate Similarity 0.7432 NPC133366
Intermediate Similarity 0.743 NPC94752
Intermediate Similarity 0.7414 NPC293216
Intermediate Similarity 0.7403 NPC95783
Intermediate Similarity 0.7396 NPC473320
Intermediate Similarity 0.7386 NPC233050
Intermediate Similarity 0.7386 NPC276540
Intermediate Similarity 0.7386 NPC283219
Intermediate Similarity 0.7375 NPC104483
Intermediate Similarity 0.7375 NPC312092
Intermediate Similarity 0.7374 NPC280290
Intermediate Similarity 0.7365 NPC470507
Intermediate Similarity 0.7353 NPC225018
Intermediate Similarity 0.7348 NPC213629
Intermediate Similarity 0.7346 NPC477977
Intermediate Similarity 0.7341 NPC280548
Intermediate Similarity 0.7341 NPC91895
Intermediate Similarity 0.7341 NPC97343
Intermediate Similarity 0.7337 NPC67056

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  295.14
ALogP  -0.758
MLogP  2.34
XLogP  0.971
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  73.58
RO5 Violation  0