NPASS drugs

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.

Range	Similarity Score Range
0-0.1	194
0.1-0.2	1228
0.2-0.3	8334
0.3-0.4	15696
0.4-0.5	2441
0.5-0.6	1456
0.6-0.7	1142
0.7-0.8	361
0.8-0.85	34
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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

NPD8072 OpenBabel08211712042D 63 65 0 0 1 0 0 0 0 0999 V2000 -4.5425 -7.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -9.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 0.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2775 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2557 -0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6084 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5647 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9174 -1.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 -4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 -5.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2046 -2.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 -8.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8956 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9537 -3.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5355 -3.4234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6884 -1.9680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9100 -3.7507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8445 -4.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 -4.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8882 -3.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1753 -5.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -6.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -2.7111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -3.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5573 -3.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 -4.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -3.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2483 -2.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9611 -1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8226 -4.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 -5.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1972 -4.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -7.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -7.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9830 -0.8975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.4844 -6.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -4.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6303 -0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4918 -3.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9026 -5.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0267 -0.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 -5.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -8.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 54 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 25 2 0 0 0 0 12 26 2 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 39 1 0 0 0 0 16 54 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 27 14 1 6 0 0 0 27 34 1 0 0 0 0 27 42 1 0 0 0 0 28 17 1 6 0 0 0 28 33 1 0 0 0 0 28 43 1 0 0 0 0 29 18 1 6 0 0 0 29 35 1 0 0 0 0 29 41 1 0 0 0 0 30 19 1 6 0 0 0 30 36 1 0 0 0 0 30 44 1 0 0 0 0 31 41 2 3 0 0 0 31 45 1 0 0 0 0 32 46 2 0 0 0 0 32 47 1 0 0 0 0 33 38 2 0 0 0 0 33 48 1 0 0 0 0 34 44 2 3 0 0 0 34 49 1 0 0 0 0 35 42 2 3 0 0 0 35 50 1 0 0 0 0 36 43 2 3 0 0 0 36 51 1 0 0 0 0 37 39 2 3 0 0 0 37 52 1 0 0 0 0 37 53 1 0 0 0 0 38 55 1 0 0 0 0 40 56 1 0 0 0 0 45 57 1 0 0 0 0 47 58 1 0 0 0 0 48 59 1 0 0 0 0 49 60 1 0 0 0 0 50 61 1 0 0 0 0 51 62 1 0 0 0 0 52 63 1 0 0 0 0 M END $$$$

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