NPASS drugs

Drug Information

Drug ID:	NPD8113
Drug Name:	Ipamorelin
Molecular Formula:	C38H49N9O5
Canonical SMILES:	NCCCC[C@@H](C(=N)O)N=C([C@H](N=C([C@H](N=C([C@H](Cc1cnc[nH]1)N=C(C(N)(C)C)O)O)Cc1ccc2c(c1)cccc2)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t29-,30+,31+,32-/m0/s1
Standard InCHIKey:	NEHWBYHLYZGBNO-BVEPWEIPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8113

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	376
0.1-0.2	2160
0.2-0.3	13367
0.3-0.4	10557
0.4-0.5	2438
0.5-0.6	1523
0.6-0.7	453
0.7-0.8	16
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7756	NPC238945
Intermediate Similarity	0.767	NPC282531
Intermediate Similarity	0.7442	NPC69843
Intermediate Similarity	0.7427	NPC54981
Intermediate Similarity	0.7349	NPC323244
Intermediate Similarity	0.7282	NPC71238
Intermediate Similarity	0.7215	NPC328924
Intermediate Similarity	0.7211	NPC314603
Intermediate Similarity	0.719	NPC282247
Intermediate Similarity	0.7181	NPC160105
Intermediate Similarity	0.7143	NPC15102
Intermediate Similarity	0.7143	NPC63751
Intermediate Similarity	0.7098	NPC59269
Intermediate Similarity	0.701	NPC265576
Intermediate Similarity	0.7	NPC474561
Intermediate Similarity	0.7	NPC49954
Remote Similarity	0.6984	NPC194640
Remote Similarity	0.6981	NPC471603
Remote Similarity	0.6935	NPC70922
Remote Similarity	0.6935	NPC80597
Remote Similarity	0.6935	NPC75540
Remote Similarity	0.6935	NPC211572
Remote Similarity	0.6935	NPC212376
Remote Similarity	0.6934	NPC320968
Remote Similarity	0.6931	NPC282231
Remote Similarity	0.6931	NPC477167
Remote Similarity	0.6931	NPC473342
Remote Similarity	0.6931	NPC470203
Remote Similarity	0.6915	NPC300238
Remote Similarity	0.689	NPC473376
Remote Similarity	0.6882	NPC73952
Remote Similarity	0.6882	NPC469760
Remote Similarity	0.6882	NPC469763
Remote Similarity	0.6882	NPC469786
Remote Similarity	0.6882	NPC469765
Remote Similarity	0.6882	NPC25008
Remote Similarity	0.6882	NPC259644
Remote Similarity	0.6878	NPC229332
Remote Similarity	0.6878	NPC470204
Remote Similarity	0.6878	NPC279918
Remote Similarity	0.6857	NPC475288
Remote Similarity	0.685	NPC94752
Remote Similarity	0.6825	NPC473362
Remote Similarity	0.6825	NPC166492
Remote Similarity	0.6821	NPC317054
Remote Similarity	0.682	NPC477714
Remote Similarity	0.6818	NPC130570
Remote Similarity	0.6812	NPC171393
Remote Similarity	0.6812	NPC100321
Remote Similarity	0.6812	NPC295452
Remote Similarity	0.6808	NPC113369
Remote Similarity	0.6794	NPC193761
Remote Similarity	0.6788	NPC201700
Remote Similarity	0.6782	NPC213629
Remote Similarity	0.6774	NPC477715
Remote Similarity	0.6772	NPC469762
Remote Similarity	0.6771	NPC156003
Remote Similarity	0.6768	NPC300688
Remote Similarity	0.6765	NPC477166
Remote Similarity	0.6765	NPC304187
Remote Similarity	0.6751	NPC477119
Remote Similarity	0.6749	NPC95783
Remote Similarity	0.6745	NPC323927
Remote Similarity	0.6744	NPC153980
Remote Similarity	0.6744	NPC75726
Remote Similarity	0.6744	NPC6865
Remote Similarity	0.6744	NPC31385
Remote Similarity	0.6744	NPC75634
Remote Similarity	0.6744	NPC110602
Remote Similarity	0.6738	NPC469975
Remote Similarity	0.6736	NPC54988
Remote Similarity	0.672	NPC469785
Remote Similarity	0.6719	NPC311276
Remote Similarity	0.6714	NPC314957
Remote Similarity	0.6714	NPC476874
Remote Similarity	0.6702	NPC122141
Remote Similarity	0.67	NPC321708
Remote Similarity	0.6699	NPC23420
Remote Similarity	0.6699	NPC303820
Remote Similarity	0.6699	NPC205254
Remote Similarity	0.6699	NPC106771
Remote Similarity	0.6698	NPC72956
Remote Similarity	0.6697	NPC477114
Remote Similarity	0.6683	NPC474707
Remote Similarity	0.6683	NPC473640
Remote Similarity	0.6683	NPC171317
Remote Similarity	0.6682	NPC250835
Remote Similarity	0.6667	NPC68354
Remote Similarity	0.6667	NPC165495
Remote Similarity	0.6667	NPC54537
Remote Similarity	0.6667	NPC194411
Remote Similarity	0.6667	NPC151939
Remote Similarity	0.6667	NPC475935
Remote Similarity	0.6667	NPC94211
Remote Similarity	0.6667	NPC52909
Remote Similarity	0.6667	NPC54420
Remote Similarity	0.6667	NPC248454
Remote Similarity	0.6667	NPC64216
Remote Similarity	0.6667	NPC469308
Remote Similarity	0.6667	NPC39092
Remote Similarity	0.6652	NPC473317
Remote Similarity	0.6651	NPC475070
Remote Similarity	0.665	NPC233936
Remote Similarity	0.665	NPC317030
Remote Similarity	0.6649	NPC49217
Remote Similarity	0.6636	NPC116555
Remote Similarity	0.6636	NPC54744
Remote Similarity	0.662	NPC242923
Remote Similarity	0.6618	NPC65215
Remote Similarity	0.6618	NPC173028
Remote Similarity	0.6614	NPC325903
Remote Similarity	0.6606	NPC478157
Remote Similarity	0.6605	NPC162860
Remote Similarity	0.6601	NPC62749
Remote Similarity	0.6593	NPC8590
Remote Similarity	0.6591	NPC473310
Remote Similarity	0.659	NPC471193
Remote Similarity	0.659	NPC471194
Remote Similarity	0.6588	NPC475506
Remote Similarity	0.6582	NPC280548
Remote Similarity	0.6578	NPC114209
Remote Similarity	0.6575	NPC471192
Remote Similarity	0.6575	NPC251936
Remote Similarity	0.6571	NPC293917
Remote Similarity	0.6569	NPC204565
Remote Similarity	0.6566	NPC275305
Remote Similarity	0.6566	NPC37423
Remote Similarity	0.6562	NPC125597
Remote Similarity	0.6562	NPC41257
Remote Similarity	0.6562	NPC230869
Remote Similarity	0.6559	NPC314372
Remote Similarity	0.6557	NPC155143
Remote Similarity	0.6552	NPC477118
Remote Similarity	0.655	NPC176199
Remote Similarity	0.655	NPC213468
Remote Similarity	0.655	NPC215795
Remote Similarity	0.6546	NPC40779
Remote Similarity	0.6545	NPC267811
Remote Similarity	0.6538	NPC195239
Remote Similarity	0.6538	NPC157828
Remote Similarity	0.6538	NPC195314
Remote Similarity	0.6535	NPC163055
Remote Similarity	0.6533	NPC267885
Remote Similarity	0.6528	NPC215584
Remote Similarity	0.6528	NPC478158
Remote Similarity	0.6528	NPC44773
Remote Similarity	0.6522	NPC324149
Remote Similarity	0.652	NPC477120
Remote Similarity	0.652	NPC235684
Remote Similarity	0.6517	NPC16659
Remote Similarity	0.6516	NPC281049
Remote Similarity	0.6508	NPC105818
Remote Similarity	0.6508	NPC24678
Remote Similarity	0.6507	NPC11445
Remote Similarity	0.6502	NPC471506
Remote Similarity	0.6496	NPC477633
Remote Similarity	0.6495	NPC225018
Remote Similarity	0.6495	NPC16667
Remote Similarity	0.649	NPC474177
Remote Similarity	0.6485	NPC307191
Remote Similarity	0.6482	NPC110500
Remote Similarity	0.6482	NPC203468
Remote Similarity	0.6482	NPC149155
Remote Similarity	0.6477	NPC92796
Remote Similarity	0.6477	NPC56765
Remote Similarity	0.6477	NPC206819
Remote Similarity	0.6477	NPC318065
Remote Similarity	0.6477	NPC135141
Remote Similarity	0.6471	NPC188387
Remote Similarity	0.6471	NPC163421
Remote Similarity	0.6468	NPC126709
Remote Similarity	0.6468	NPC265710
Remote Similarity	0.6468	NPC248041
Remote Similarity	0.6468	NPC283219
Remote Similarity	0.6463	NPC89987
Remote Similarity	0.6462	NPC317105
Remote Similarity	0.6459	NPC133366
Remote Similarity	0.6458	NPC285469
Remote Similarity	0.6457	NPC180462
Remote Similarity	0.6455	NPC321911
Remote Similarity	0.6453	NPC48938
Remote Similarity	0.6452	NPC190296
Remote Similarity	0.6446	NPC74619
Remote Similarity	0.6445	NPC470499
Remote Similarity	0.6443	NPC131718
Remote Similarity	0.6436	NPC143872
Remote Similarity	0.6432	NPC313791
Remote Similarity	0.6432	NPC476491
Remote Similarity	0.6425	NPC286427
Remote Similarity	0.6425	NPC472027
Remote Similarity	0.6422	NPC228835
Remote Similarity	0.6422	NPC5145
Remote Similarity	0.6418	NPC240088
Remote Similarity	0.6418	NPC473380
Remote Similarity	0.6409	NPC473757
Remote Similarity	0.6408	NPC17059
Remote Similarity	0.6406	NPC207726
Remote Similarity	0.6402	NPC201380
Remote Similarity	0.6402	NPC469811
Remote Similarity	0.6402	NPC179787

Drug Structure

NPD8113 OpenBabel08211713002D 63 66 0 0 1 0 0 0 0 0999 V2000 -0.5570 -2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 5.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4693 4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 4.4122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2731 2.4122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4071 -0.0878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6750 -2.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0052 5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3353 3.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 5.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -3.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 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 5.1391 3.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 1.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -3.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 5.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -4.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3353 2.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2013 4.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 5.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -4.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 6.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 2.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 2.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -5.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 26 2 0 0 0 0 13 27 2 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 39 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 22 28 2 0 0 0 0 22 42 1 0 0 0 0 23 42 2 0 0 0 0 23 43 1 0 0 0 0 26 27 1 0 0 0 0 28 43 1 0 0 0 0 29 14 1 6 0 0 0 29 33 1 0 0 0 0 29 44 1 0 0 0 0 30 19 1 6 0 0 0 30 34 1 0 0 0 0 30 45 1 0 0 0 0 31 20 1 1 0 0 0 31 35 1 0 0 0 0 31 46 1 0 0 0 0 32 21 1 1 0 0 0 32 36 1 0 0 0 0 32 47 1 0 0 0 0 33 40 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 45 2 3 0 0 0 35 50 1 0 0 0 0 36 46 2 3 0 0 0 36 51 1 0 0 0 0 37 38 1 0 0 0 0 37 47 2 3 0 0 0 37 52 1 0 0 0 0 38 41 1 0 0 0 0 39 53 1 0 0 0 0 39 54 1 0 0 0 0 40 55 1 0 0 0 0 41 56 1 0 0 0 0 41 57 1 0 0 0 0 43 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
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	711.39
ALogP	-2.8345
MLogP	4.1
XLogP	7.341
HDA	14
HBD	9
Rotatable Bonds	28
TPSA	255.16
RO5 Violation	4