NPASS drugs

Drug Information

Drug ID:	NPD8073
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(OC(C)(C)C)O)O)O
Standard InCHI:	InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Standard InCHIKey:	NEYNJQRKHLUJRU-DZUOILHNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8073

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	223
0.1-0.2	1254
0.2-0.3	9391
0.3-0.4	14768
0.4-0.5	2320
0.5-0.6	1380
0.6-0.7	1182
0.7-0.8	336
0.8-0.85	33
0.85-0.9	3
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	0.8756	NPC323927
High Similarity	0.8696	NPC235684
High Similarity	0.8549	NPC476874
Intermediate Similarity	0.8454	NPC193761
Intermediate Similarity	0.8453	NPC314603
Intermediate Similarity	0.8415	NPC248454
Intermediate Similarity	0.835	NPC75726
Intermediate Similarity	0.835	NPC31385
Intermediate Similarity	0.835	NPC110602
Intermediate Similarity	0.8333	NPC160105
Intermediate Similarity	0.8307	NPC321708
Intermediate Similarity	0.8261	NPC267885
Intermediate Similarity	0.8235	NPC163055
Intermediate Similarity	0.8207	NPC203468
Intermediate Similarity	0.8207	NPC110500
Intermediate Similarity	0.8207	NPC149155
Intermediate Similarity	0.8205	NPC293917
Intermediate Similarity	0.8187	NPC63751
Intermediate Similarity	0.8172	NPC248041
Intermediate Similarity	0.8172	NPC283219
Intermediate Similarity	0.8172	NPC126709
Intermediate Similarity	0.8132	NPC474561
Intermediate Similarity	0.8132	NPC49954
Intermediate Similarity	0.8109	NPC478158
Intermediate Similarity	0.8103	NPC272483
Intermediate Similarity	0.8087	NPC78020
Intermediate Similarity	0.8079	NPC75634
Intermediate Similarity	0.8075	NPC213468
Intermediate Similarity	0.8066	NPC282231
Intermediate Similarity	0.8021	NPC14113
Intermediate Similarity	0.8021	NPC59269
Intermediate Similarity	0.8021	NPC145885
Intermediate Similarity	0.8021	NPC84827
Intermediate Similarity	0.8021	NPC213629
Intermediate Similarity	0.8011	NPC279918
Intermediate Similarity	0.801	NPC94752
Intermediate Similarity	0.799	NPC155143
Intermediate Similarity	0.7989	NPC211572
Intermediate Similarity	0.7989	NPC80597
Intermediate Similarity	0.7989	NPC70922
Intermediate Similarity	0.7989	NPC75540
Intermediate Similarity	0.7989	NPC212376
Intermediate Similarity	0.794	NPC475506
Intermediate Similarity	0.7933	NPC469786
Intermediate Similarity	0.7933	NPC73952
Intermediate Similarity	0.7933	NPC469763
Intermediate Similarity	0.7933	NPC259644
Intermediate Similarity	0.7933	NPC25008
Intermediate Similarity	0.7933	NPC469765
Intermediate Similarity	0.7933	NPC469760
Intermediate Similarity	0.7923	NPC311276
Intermediate Similarity	0.7923	NPC194640
Intermediate Similarity	0.7914	NPC469938
Intermediate Similarity	0.7913	NPC313640
Intermediate Similarity	0.7913	NPC478157
Intermediate Similarity	0.7885	NPC281049
Intermediate Similarity	0.7884	NPC55772
Intermediate Similarity	0.7879	NPC473640
Intermediate Similarity	0.7867	NPC64216
Intermediate Similarity	0.7865	NPC280290
Intermediate Similarity	0.7844	NPC478029
Intermediate Similarity	0.7838	NPC54988
Intermediate Similarity	0.7834	NPC478028
Intermediate Similarity	0.7802	NPC469762
Intermediate Similarity	0.7801	NPC71037
Intermediate Similarity	0.7789	NPC171317
Intermediate Similarity	0.7778	NPC216713
Intermediate Similarity	0.7778	NPC153400
Intermediate Similarity	0.7756	NPC162860
Intermediate Similarity	0.775	NPC100321
Intermediate Similarity	0.7747	NPC469785
Intermediate Similarity	0.7745	NPC54420
Intermediate Similarity	0.7739	NPC156704
Intermediate Similarity	0.7737	NPC111275
Intermediate Similarity	0.7734	NPC473376
Intermediate Similarity	0.773	NPC40779
Intermediate Similarity	0.7729	NPC207020
Intermediate Similarity	0.771	NPC319232
Intermediate Similarity	0.771	NPC24370
Intermediate Similarity	0.7701	NPC201700
Intermediate Similarity	0.7692	NPC229348
Intermediate Similarity	0.7689	NPC473317
Intermediate Similarity	0.767	NPC107077
Intermediate Similarity	0.767	NPC223791
Intermediate Similarity	0.7668	NPC469358
Intermediate Similarity	0.7664	NPC125597
Intermediate Similarity	0.765	NPC227582
Intermediate Similarity	0.765	NPC262898
Intermediate Similarity	0.7641	NPC62749
Intermediate Similarity	0.7641	NPC315555
Intermediate Similarity	0.7629	NPC165495
Intermediate Similarity	0.7624	NPC252338
Intermediate Similarity	0.7617	NPC233936
Intermediate Similarity	0.7611	NPC471957
Intermediate Similarity	0.7608	NPC54744
Intermediate Similarity	0.7604	NPC219336
Intermediate Similarity	0.76	NPC179701
Intermediate Similarity	0.76	NPC11445
Intermediate Similarity	0.7598	NPC314372
Intermediate Similarity	0.759	NPC15102
Intermediate Similarity	0.7554	NPC285469
Intermediate Similarity	0.7552	NPC217372
Intermediate Similarity	0.7552	NPC183662
Intermediate Similarity	0.7552	NPC15573
Intermediate Similarity	0.755	NPC195239
Intermediate Similarity	0.755	NPC294693
Intermediate Similarity	0.755	NPC157828
Intermediate Similarity	0.7538	NPC228835
Intermediate Similarity	0.7537	NPC470497
Intermediate Similarity	0.7527	NPC24678
Intermediate Similarity	0.7527	NPC105818
Intermediate Similarity	0.7525	NPC470499
Intermediate Similarity	0.7525	NPC95783
Intermediate Similarity	0.7513	NPC17059
Intermediate Similarity	0.7512	NPC320968
Intermediate Similarity	0.75	NPC323752
Intermediate Similarity	0.7488	NPC74413
Intermediate Similarity	0.7487	NPC117244
Intermediate Similarity	0.7487	NPC473763
Intermediate Similarity	0.7486	NPC190296
Intermediate Similarity	0.7486	NPC470823
Intermediate Similarity	0.7474	NPC469896
Intermediate Similarity	0.7474	NPC300688
Intermediate Similarity	0.7473	NPC230869
Intermediate Similarity	0.7464	NPC234999
Intermediate Similarity	0.7462	NPC474707
Intermediate Similarity	0.7461	NPC151939
Intermediate Similarity	0.7451	NPC315491
Intermediate Similarity	0.7451	NPC45459
Intermediate Similarity	0.7446	NPC200214
Intermediate Similarity	0.7433	NPC131718
Intermediate Similarity	0.743	NPC469766
Intermediate Similarity	0.7424	NPC317030
Intermediate Similarity	0.7423	NPC11126
Intermediate Similarity	0.7419	NPC235885
Intermediate Similarity	0.7418	NPC79386
Intermediate Similarity	0.7407	NPC155444
Intermediate Similarity	0.7406	NPC474412
Intermediate Similarity	0.7394	NPC16667
Intermediate Similarity	0.7393	NPC475778
Intermediate Similarity	0.7393	NPC153980
Intermediate Similarity	0.7393	NPC6865
Intermediate Similarity	0.7387	NPC173028
Intermediate Similarity	0.7387	NPC65215
Intermediate Similarity	0.7383	NPC477714
Intermediate Similarity	0.7382	NPC194411
Intermediate Similarity	0.738	NPC92796
Intermediate Similarity	0.738	NPC135141
Intermediate Similarity	0.7379	NPC260900
Intermediate Similarity	0.7376	NPC133366
Intermediate Similarity	0.7376	NPC89987
Intermediate Similarity	0.7374	NPC469768
Intermediate Similarity	0.7374	NPC469779
Intermediate Similarity	0.7374	NPC469784
Intermediate Similarity	0.7374	NPC469761
Intermediate Similarity	0.7374	NPC469780
Intermediate Similarity	0.7374	NPC469783
Intermediate Similarity	0.7374	NPC469767
Intermediate Similarity	0.7371	NPC203614
Intermediate Similarity	0.7371	NPC68354
Intermediate Similarity	0.7371	NPC204491
Intermediate Similarity	0.7368	NPC314957
Intermediate Similarity	0.7366	NPC214428
Intermediate Similarity	0.7364	NPC326363
Intermediate Similarity	0.7363	NPC99666
Intermediate Similarity	0.7363	NPC477167
Intermediate Similarity	0.7363	NPC473342
Intermediate Similarity	0.7361	NPC2395
Intermediate Similarity	0.7353	NPC67288
Intermediate Similarity	0.735	NPC329858
Intermediate Similarity	0.7346	NPC72956
Intermediate Similarity	0.7346	NPC82370
Intermediate Similarity	0.7344	NPC470498
Intermediate Similarity	0.7342	NPC63279
Intermediate Similarity	0.7337	NPC204565
Intermediate Similarity	0.7337	NPC278434
Intermediate Similarity	0.7336	NPC477715
Intermediate Similarity	0.7333	NPC271862
Intermediate Similarity	0.7333	NPC469743
Intermediate Similarity	0.7327	NPC474177
Intermediate Similarity	0.7323	NPC163421
Intermediate Similarity	0.7323	NPC188387
Intermediate Similarity	0.7318	NPC56109
Intermediate Similarity	0.7318	NPC191382
Intermediate Similarity	0.7312	NPC207726
Intermediate Similarity	0.7311	NPC87856
Intermediate Similarity	0.7311	NPC151976
Intermediate Similarity	0.7309	NPC297642
Intermediate Similarity	0.7308	NPC159856
Intermediate Similarity	0.7306	NPC472762
Intermediate Similarity	0.73	NPC125181
Intermediate Similarity	0.73	NPC242872
Intermediate Similarity	0.73	NPC314056
Intermediate Similarity	0.73	NPC175474
Intermediate Similarity	0.73	NPC263117
Intermediate Similarity	0.7295	NPC476073
Intermediate Similarity	0.7294	NPC266192
Intermediate Similarity	0.7292	NPC280548
Intermediate Similarity	0.729	NPC132211
Intermediate Similarity	0.729	NPC74969

Drug Structure

NPD8073 OpenBabel08211712042D 63 65 0 0 1 0 0 0 0 0999 V2000 3.6384 -8.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -7.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -8.9527 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 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 2.8952 -8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8226 -4.5823 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 9.1753 -5.1176 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 11.1316 -5.5334 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 9.4844 -6.0686 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 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 54 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 24 2 0 0 0 0 13 25 2 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 17 54 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 26 15 1 1 0 0 0 26 33 1 0 0 0 0 26 42 1 0 0 0 0 27 18 1 1 0 0 0 27 32 1 0 0 0 0 27 43 1 0 0 0 0 28 19 1 1 0 0 0 28 34 1 0 0 0 0 28 41 1 0 0 0 0 29 20 1 1 0 0 0 29 35 1 0 0 0 0 29 44 1 0 0 0 0 30 41 2 3 0 0 0 30 45 1 0 0 0 0 31 46 2 0 0 0 0 31 47 1 0 0 0 0 32 38 2 0 0 0 0 32 48 1 0 0 0 0 33 44 2 3 0 0 0 33 49 1 0 0 0 0 34 42 2 3 0 0 0 34 50 1 0 0 0 0 35 43 2 3 0 0 0 35 51 1 0 0 0 0 36 39 2 3 0 0 0 36 52 1 0 0 0 0 36 53 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	DNC001170
DrugBank	DB00183
ChEMBL	CHEMBL1328
IUPHAR/BPS
PharmaGKB	PA450849
KEGG Drug	D01631
PubChem CID
ChEBI	31974
CAS Number	5534-95-2

Drug Properties

Molecular Weight	767.33
ALogP	0.2045
MLogP	3.66
XLogP	6.274
HDA	16
HBD	9
Rotatable Bonds	33
TPSA	294.65
RO5 Violation	4