Drug Information

Drug ID:  NPD8072
Drug Name:  pentagastrin
Molecular Formula:  C37H49N7O9S
Canonical SMILES:  CSCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N)O)Cc1ccccc1)O)CC(=O)O)O)N=C([C@H](Cc1c[nH]c2c1cccc2)N=C(CCN=C(OCC(C)C)O)O)O
Standard InCHI:  InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1
Standard InCHIKey:  ALXRNCVIQSDJAO-KRCBVYEFSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD8072

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 0.8808 NPC323927
High Similarity 0.8601 NPC476874
High Similarity 0.8508 NPC314603
High Similarity 0.8505 NPC193761
Intermediate Similarity 0.8449 NPC235684
Intermediate Similarity 0.84 NPC110602
Intermediate Similarity 0.84 NPC31385
Intermediate Similarity 0.84 NPC75726
Intermediate Similarity 0.8389 NPC160105
Intermediate Similarity 0.8387 NPC163055
Intermediate Similarity 0.837 NPC248454
Intermediate Similarity 0.8308 NPC75634
Intermediate Similarity 0.8263 NPC321708
Intermediate Similarity 0.8256 NPC293917
Intermediate Similarity 0.8216 NPC267885
Intermediate Similarity 0.8187 NPC49954
Intermediate Similarity 0.8187 NPC474561
Intermediate Similarity 0.8162 NPC149155
Intermediate Similarity 0.8162 NPC203468
Intermediate Similarity 0.8162 NPC110500
Intermediate Similarity 0.8159 NPC478158
Intermediate Similarity 0.8154 NPC272483
Intermediate Similarity 0.8142 NPC63751
Intermediate Similarity 0.8131 NPC155143
Intermediate Similarity 0.8128 NPC213468
Intermediate Similarity 0.8128 NPC126709
Intermediate Similarity 0.8128 NPC248041
Intermediate Similarity 0.8128 NPC283219
Intermediate Similarity 0.8112 NPC473640
Intermediate Similarity 0.8081 NPC475506
Intermediate Similarity 0.8073 NPC213629
Intermediate Similarity 0.8063 NPC94752
Intermediate Similarity 0.8049 NPC313640
Intermediate Similarity 0.8043 NPC78020
Intermediate Similarity 0.8022 NPC282231
Intermediate Similarity 0.8019 NPC281049
Intermediate Similarity 0.801 NPC280290
Intermediate Similarity 0.8 NPC64216
Intermediate Similarity 0.7989 NPC54988
Intermediate Similarity 0.798 NPC100321
Intermediate Similarity 0.7979 NPC59269
Intermediate Similarity 0.7979 NPC145885
Intermediate Similarity 0.7979 NPC14113
Intermediate Similarity 0.7979 NPC84827
Intermediate Similarity 0.7978 NPC311276
Intermediate Similarity 0.7972 NPC478029
Intermediate Similarity 0.797 NPC54420
Intermediate Similarity 0.7968 NPC469938
Intermediate Similarity 0.7967 NPC279918
Intermediate Similarity 0.7963 NPC478028
Intermediate Similarity 0.7961 NPC478157
Intermediate Similarity 0.7956 NPC469762
Intermediate Similarity 0.7947 NPC71037
Intermediate Similarity 0.7946 NPC201700
Intermediate Similarity 0.7944 NPC75540
Intermediate Similarity 0.7944 NPC70922
Intermediate Similarity 0.7944 NPC80597
Intermediate Similarity 0.7944 NPC212376
Intermediate Similarity 0.7944 NPC211572
Intermediate Similarity 0.7901 NPC469785
Intermediate Similarity 0.7892 NPC162860
Intermediate Similarity 0.7889 NPC73952
Intermediate Similarity 0.7889 NPC469786
Intermediate Similarity 0.7889 NPC469765
Intermediate Similarity 0.7889 NPC25008
Intermediate Similarity 0.7889 NPC259644
Intermediate Similarity 0.7889 NPC469760
Intermediate Similarity 0.7889 NPC469763
Intermediate Similarity 0.788 NPC194640
Intermediate Similarity 0.7853 NPC233936
Intermediate Similarity 0.784 NPC319232
Intermediate Similarity 0.784 NPC24370
Intermediate Similarity 0.7839 NPC171317
Intermediate Similarity 0.7826 NPC229348
Intermediate Similarity 0.782 NPC473317
Intermediate Similarity 0.7805 NPC107077
Intermediate Similarity 0.7805 NPC223791
Intermediate Similarity 0.7793 NPC125597
Intermediate Similarity 0.7783 NPC473376
Intermediate Similarity 0.7749 NPC55772
Intermediate Similarity 0.7743 NPC153400
Intermediate Similarity 0.774 NPC54744
Intermediate Similarity 0.7735 NPC216713
Intermediate Similarity 0.772 NPC469358
Intermediate Similarity 0.7696 NPC111275
Intermediate Similarity 0.7692 NPC207020
Intermediate Similarity 0.7692 NPC474707
Intermediate Similarity 0.7692 NPC315555
Intermediate Similarity 0.7688 NPC40779
Intermediate Similarity 0.7688 NPC294693
Intermediate Similarity 0.7665 NPC95783
Intermediate Similarity 0.7653 NPC317030
Intermediate Similarity 0.7644 NPC320968
Intermediate Similarity 0.7626 NPC323752
Intermediate Similarity 0.7622 NPC230869
Intermediate Similarity 0.7617 NPC300688
Intermediate Similarity 0.7614 NPC65215
Intermediate Similarity 0.7614 NPC173028
Intermediate Similarity 0.7612 NPC156704
Intermediate Similarity 0.7612 NPC262898
Intermediate Similarity 0.7604 NPC68354
Intermediate Similarity 0.7604 NPC151939
Intermediate Similarity 0.7602 NPC62749
Intermediate Similarity 0.759 NPC228835
Intermediate Similarity 0.759 NPC165495
Intermediate Similarity 0.7586 NPC470497
Intermediate Similarity 0.7569 NPC471957
Intermediate Similarity 0.7565 NPC219336
Intermediate Similarity 0.7563 NPC204565
Intermediate Similarity 0.7562 NPC11445
Intermediate Similarity 0.7562 NPC179701
Intermediate Similarity 0.7556 NPC314372
Intermediate Similarity 0.7551 NPC15102
Intermediate Similarity 0.7546 NPC235885
Intermediate Similarity 0.7538 NPC473763
Intermediate Similarity 0.7538 NPC117244
Intermediate Similarity 0.7526 NPC469896
Intermediate Similarity 0.7525 NPC175474
Intermediate Similarity 0.7525 NPC227582
Intermediate Similarity 0.7514 NPC285469
Intermediate Similarity 0.7513 NPC183662
Intermediate Similarity 0.7513 NPC217372
Intermediate Similarity 0.7513 NPC15573
Intermediate Similarity 0.7512 NPC234999
Intermediate Similarity 0.7512 NPC157828
Intermediate Similarity 0.7512 NPC195239
Intermediate Similarity 0.75 NPC275305
Intermediate Similarity 0.75 NPC314957
Intermediate Similarity 0.75 NPC37423
Intermediate Similarity 0.75 NPC252338
Intermediate Similarity 0.75 NPC204491
Intermediate Similarity 0.75 NPC203614
Intermediate Similarity 0.7488 NPC2395
Intermediate Similarity 0.7488 NPC52557
Intermediate Similarity 0.7488 NPC470499
Intermediate Similarity 0.7487 NPC329858
Intermediate Similarity 0.7486 NPC24678
Intermediate Similarity 0.7486 NPC105818
Intermediate Similarity 0.7475 NPC17059
Intermediate Similarity 0.7464 NPC469743
Intermediate Similarity 0.7464 NPC271862
Intermediate Similarity 0.7463 NPC474177
Intermediate Similarity 0.7462 NPC188387
Intermediate Similarity 0.7462 NPC163421
Intermediate Similarity 0.7451 NPC74413
Intermediate Similarity 0.7446 NPC470823
Intermediate Similarity 0.7444 NPC190296
Intermediate Similarity 0.7441 NPC87856
Intermediate Similarity 0.7441 NPC151976
Intermediate Similarity 0.7441 NPC475778
Intermediate Similarity 0.7438 NPC229332
Intermediate Similarity 0.7435 NPC194411
Intermediate Similarity 0.7431 NPC472762
Intermediate Similarity 0.743 NPC477714
Intermediate Similarity 0.7426 NPC133366
Intermediate Similarity 0.7421 NPC89987
Intermediate Similarity 0.7418 NPC132211
Intermediate Similarity 0.7418 NPC74969
Intermediate Similarity 0.7416 NPC258062
Intermediate Similarity 0.7416 NPC127677
Intermediate Similarity 0.7415 NPC125181
Intermediate Similarity 0.7415 NPC214428
Intermediate Similarity 0.7415 NPC242872
Intermediate Similarity 0.7415 NPC263117
Intermediate Similarity 0.7407 NPC102423
Intermediate Similarity 0.7406 NPC267965
Intermediate Similarity 0.7405 NPC200214
Intermediate Similarity 0.74 NPC314333
Intermediate Similarity 0.7396 NPC470498
Intermediate Similarity 0.7394 NPC131718
Intermediate Similarity 0.7391 NPC98715
Intermediate Similarity 0.7389 NPC469766
Intermediate Similarity 0.7387 NPC63279
Intermediate Similarity 0.7385 NPC215795
Intermediate Similarity 0.7385 NPC11126
Intermediate Similarity 0.7385 NPC176199
Intermediate Similarity 0.7383 NPC79386
Intermediate Similarity 0.7379 NPC300183
Intermediate Similarity 0.7376 NPC267343
Intermediate Similarity 0.7373 NPC155444
Intermediate Similarity 0.7371 NPC474412
Intermediate Similarity 0.7368 NPC225821
Intermediate Similarity 0.7368 NPC46225
Intermediate Similarity 0.7363 NPC243716
Intermediate Similarity 0.7358 NPC153980
Intermediate Similarity 0.7358 NPC313791
Intermediate Similarity 0.7358 NPC472123
Intermediate Similarity 0.7358 NPC6865
Intermediate Similarity 0.7354 NPC16667
Intermediate Similarity 0.7354 NPC297642
Intermediate Similarity 0.7343 NPC260900
Intermediate Similarity 0.7343 NPC476073
Intermediate Similarity 0.7342 NPC314056
Intermediate Similarity 0.734 NPC92796
Intermediate Similarity 0.734 NPC135141
Intermediate Similarity 0.7339 NPC266192
Intermediate Similarity 0.7336 NPC471192
Intermediate Similarity 0.7333 NPC469784
Intermediate Similarity 0.7333 NPC469761
Intermediate Similarity 0.7333 NPC469767

Drug Structure

External Identifiers

TTD   DAP000260
DrugBank  
ChEMBL  
IUPHAR/BPS   870
PharmaGKB  
KEGG Drug  
PubChem CID   444007
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  767.33
ALogP  -0.2446
MLogP  3.66
XLogP  6.052
HDA  16
HBD  9
Rotatable Bonds  33
TPSA  294.65
RO5 Violation  4