NPASS drugs

Drug Information

Drug ID:	NPD8629
Drug Name:	ES-1005
Molecular Formula:	C50H67N7O6
Canonical SMILES:	OCC(CCCCN=C([C@@H](N=C(C[C@@H]([C@@H](N=C([C@H](Cc1cnc[nH]1)N=C(C(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)O)O)CC(C)C)O)O)CC(C)C)O)N
Standard InCHI:	InChI=1S/C50H67N7O6/c1-32(2)23-43(46(59)28-47(60)55-44(24-33(3)4)49(62)53-22-10-9-19-39(51)30-58)56-50(63)45(27-40-29-52-31-54-40)57-48(61)38(25-36-17-11-15-34-13-5-7-20-41(34)36)26-37-18-12-16-35-14-6-8-21-42(35)37/h5-8,11-18,20-21,29,31-33,38-39,43-46,58-59H,9-10,19,22-28,30,51H2,1-4H3,(H,52,54)(H,53,62)(H,55,60)(H,56,63)(H,57,61)/t39?,43-,44-,45-,46-/m0/s1
Standard InCHIKey:	DNHLNNFKQJWOPZ-MYOUYTIJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8629

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	280
0.1-0.2	1505
0.2-0.3	9178
0.3-0.4	14800
0.4-0.5	2898
0.5-0.6	1689
0.6-0.7	519
0.7-0.8	20
0.8-0.85	1
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	0.8049	NPC238945
Intermediate Similarity	0.7418	NPC282531
Intermediate Similarity	0.7318	NPC69843
Intermediate Similarity	0.7299	NPC54981
Intermediate Similarity	0.7299	NPC320968
Intermediate Similarity	0.7227	NPC323244
Intermediate Similarity	0.719	NPC323927
Intermediate Similarity	0.7156	NPC71238
Intermediate Similarity	0.7135	NPC160105
Intermediate Similarity	0.7115	NPC54537
Intermediate Similarity	0.7098	NPC328924
Intermediate Similarity	0.7081	NPC193761
Intermediate Similarity	0.7077	NPC314603
Intermediate Similarity	0.7075	NPC314957
Intermediate Similarity	0.7071	NPC300688
Intermediate Similarity	0.7053	NPC265576
Intermediate Similarity	0.7044	NPC95783
Intermediate Similarity	0.7014	NPC64216
Intermediate Similarity	0.701	NPC63751
Intermediate Similarity	0.701	NPC201700
Intermediate Similarity	0.7	NPC476874
Remote Similarity	0.6991	NPC282247
Remote Similarity	0.6991	NPC54744
Remote Similarity	0.697	NPC151939
Remote Similarity	0.697	NPC59269
Remote Similarity	0.6959	NPC54988
Remote Similarity	0.6959	NPC474561
Remote Similarity	0.6959	NPC49954
Remote Similarity	0.6944	NPC75634
Remote Similarity	0.6932	NPC477633
Remote Similarity	0.6931	NPC15102
Remote Similarity	0.6923	NPC229332
Remote Similarity	0.6923	NPC473317
Remote Similarity	0.6901	NPC475288
Remote Similarity	0.6897	NPC474707
Remote Similarity	0.6884	NPC162860
Remote Similarity	0.6881	NPC478157
Remote Similarity	0.6872	NPC475506
Remote Similarity	0.6869	NPC473362
Remote Similarity	0.6869	NPC166492
Remote Similarity	0.6866	NPC471603
Remote Similarity	0.6866	NPC233936
Remote Similarity	0.6864	NPC281049
Remote Similarity	0.6864	NPC477714
Remote Similarity	0.6863	NPC317030
Remote Similarity	0.686	NPC474177
Remote Similarity	0.6857	NPC100321
Remote Similarity	0.6856	NPC194640
Remote Similarity	0.6856	NPC311276
Remote Similarity	0.6854	NPC473376
Remote Similarity	0.6849	NPC251936
Remote Similarity	0.6847	NPC471506
Remote Similarity	0.684	NPC155143
Remote Similarity	0.683	NPC125597
Remote Similarity	0.6829	NPC173028
Remote Similarity	0.6829	NPC65215
Remote Similarity	0.6823	NPC469762
Remote Similarity	0.6818	NPC477715
Remote Similarity	0.6812	NPC473342
Remote Similarity	0.6812	NPC477167
Remote Similarity	0.681	NPC473640
Remote Similarity	0.6806	NPC478158
Remote Similarity	0.6804	NPC282231
Remote Similarity	0.68	NPC477119
Remote Similarity	0.68	NPC68354
Remote Similarity	0.6791	NPC54420
Remote Similarity	0.6789	NPC469975
Remote Similarity	0.6786	NPC130570
Remote Similarity	0.6781	NPC295452
Remote Similarity	0.6781	NPC171393
Remote Similarity	0.678	NPC204565
Remote Similarity	0.6774	NPC113369
Remote Similarity	0.6773	NPC471192
Remote Similarity	0.6771	NPC469785
Remote Similarity	0.677	NPC476492
Remote Similarity	0.6769	NPC40779
Remote Similarity	0.6765	NPC188387
Remote Similarity	0.6765	NPC163421
Remote Similarity	0.6753	NPC279918
Remote Similarity	0.6749	NPC163055
Remote Similarity	0.6748	NPC213629
Remote Similarity	0.6746	NPC133366
Remote Similarity	0.6742	NPC477114
Remote Similarity	0.6732	NPC94752
Remote Similarity	0.6727	NPC250835
Remote Similarity	0.6725	NPC89987
Remote Similarity	0.6719	NPC70922
Remote Similarity	0.6719	NPC212376
Remote Similarity	0.6719	NPC80597
Remote Similarity	0.6719	NPC211572
Remote Similarity	0.6719	NPC75540
Remote Similarity	0.6718	NPC470203
Remote Similarity	0.6712	NPC153980
Remote Similarity	0.6712	NPC6865
Remote Similarity	0.6701	NPC300238
Remote Similarity	0.67	NPC275305
Remote Similarity	0.67	NPC37423
Remote Similarity	0.6697	NPC5145
Remote Similarity	0.6667	NPC72956
Remote Similarity	0.6667	NPC469765
Remote Similarity	0.6667	NPC73952
Remote Similarity	0.6667	NPC470204
Remote Similarity	0.6667	NPC259644
Remote Similarity	0.6667	NPC25008
Remote Similarity	0.6667	NPC469760
Remote Similarity	0.6667	NPC469786
Remote Similarity	0.6667	NPC469763
Remote Similarity	0.6667	NPC472108
Remote Similarity	0.6667	NPC139291
Remote Similarity	0.6651	NPC107077
Remote Similarity	0.6651	NPC223791
Remote Similarity	0.6651	NPC313504
Remote Similarity	0.6638	NPC39092
Remote Similarity	0.6637	NPC473310
Remote Similarity	0.6636	NPC110602
Remote Similarity	0.6636	NPC75726
Remote Similarity	0.6636	NPC31385
Remote Similarity	0.6622	NPC472027
Remote Similarity	0.6621	NPC475422
Remote Similarity	0.662	NPC475070
Remote Similarity	0.6617	NPC329688
Remote Similarity	0.6617	NPC317054
Remote Similarity	0.6617	NPC189812
Remote Similarity	0.6615	NPC230869
Remote Similarity	0.6606	NPC87755
Remote Similarity	0.6602	NPC477118
Remote Similarity	0.6601	NPC176199
Remote Similarity	0.6601	NPC215795
Remote Similarity	0.6599	NPC78375
Remote Similarity	0.6599	NPC476446
Remote Similarity	0.6599	NPC469813
Remote Similarity	0.6594	NPC156003
Remote Similarity	0.6591	NPC242923
Remote Similarity	0.6589	NPC470497
Remote Similarity	0.6587	NPC321708
Remote Similarity	0.6585	NPC19679
Remote Similarity	0.6585	NPC472109
Remote Similarity	0.6585	NPC48938
Remote Similarity	0.6585	NPC472110
Remote Similarity	0.6573	NPC171317
Remote Similarity	0.6571	NPC477166
Remote Similarity	0.6571	NPC304187
Remote Similarity	0.657	NPC477120
Remote Similarity	0.6567	NPC472123
Remote Similarity	0.6561	NPC471193
Remote Similarity	0.6561	NPC471194
Remote Similarity	0.6557	NPC478006
Remote Similarity	0.6553	NPC165495
Remote Similarity	0.6552	NPC248454
Remote Similarity	0.655	NPC194411
Remote Similarity	0.6544	NPC470500
Remote Similarity	0.6542	NPC293917
Remote Similarity	0.6537	NPC475969
Remote Similarity	0.6537	NPC475859
Remote Similarity	0.6535	NPC472586
Remote Similarity	0.6532	NPC473757
Remote Similarity	0.6532	NPC475602
Remote Similarity	0.653	NPC258062
Remote Similarity	0.653	NPC127677
Remote Similarity	0.653	NPC116555
Remote Similarity	0.6524	NPC158055
Remote Similarity	0.652	NPC213468
Remote Similarity	0.6517	NPC180462
Remote Similarity	0.6512	NPC23420
Remote Similarity	0.6512	NPC205254
Remote Similarity	0.6512	NPC106771
Remote Similarity	0.6512	NPC303820
Remote Similarity	0.6506	NPC478009
Remote Similarity	0.6506	NPC478010
Remote Similarity	0.65	NPC271862
Remote Similarity	0.65	NPC471564
Remote Similarity	0.65	NPC317430
Remote Similarity	0.6498	NPC98715
Remote Similarity	0.6497	NPC122141
Remote Similarity	0.6496	NPC478028
Remote Similarity	0.6495	NPC470499
Remote Similarity	0.6494	NPC326363
Remote Similarity	0.6494	NPC470730
Remote Similarity	0.6494	NPC477175
Remote Similarity	0.649	NPC235684
Remote Similarity	0.6484	NPC46225
Remote Similarity	0.6484	NPC225821
Remote Similarity	0.6482	NPC470508
Remote Similarity	0.6482	NPC477634
Remote Similarity	0.6481	NPC94211
Remote Similarity	0.6481	NPC52909
Remote Similarity	0.6481	NPC469308
Remote Similarity	0.6481	NPC475935
Remote Similarity	0.6479	NPC11445
Remote Similarity	0.6478	NPC6215
Remote Similarity	0.6478	NPC476491
Remote Similarity	0.6473	NPC204491
Remote Similarity	0.6473	NPC203614
Remote Similarity	0.6471	NPC8590
Remote Similarity	0.6468	NPC28945
Remote Similarity	0.6468	NPC280548
Remote Similarity	0.6468	NPC470505
Remote Similarity	0.6466	NPC315467
Remote Similarity	0.6466	NPC474877
Remote Similarity	0.6466	NPC160666

Drug Structure

NPD8629 OpenBabel08211713042D 72 76 0 0 1 0 0 0 0 0999 V2000 1.7796 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -5.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 7.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -5.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 9.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 7.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 10.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 10.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 2.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2437 4.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6456 3.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5116 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 10.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 6.4067 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 4.3776 4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 11.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 5.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 11.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 10.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 12.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 3.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 6.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 7.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 34 2 0 0 0 0 14 35 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 2 0 0 0 0 18 37 2 0 0 0 0 19 39 1 0 0 0 0 20 41 2 0 0 0 0 21 42 2 0 0 0 0 22 53 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 36 1 0 0 0 0 25 38 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 40 1 0 0 0 0 28 47 1 0 0 0 0 29 40 2 0 0 0 0 29 52 1 0 0 0 0 30 39 1 0 0 0 0 30 58 1 0 0 0 0 31 52 2 0 0 0 0 31 54 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 48 1 0 0 0 0 39 51 1 0 0 0 0 40 54 1 0 0 0 0 43 23 1 1 0 0 0 43 46 1 0 0 0 0 43 56 1 0 0 0 0 44 24 1 6 0 0 0 44 49 1 0 0 0 0 44 55 1 0 0 0 0 45 27 1 1 0 0 0 45 50 1 0 0 0 0 45 57 1 0 0 0 0 46 28 1 6 0 0 0 46 59 1 0 0 0 0 47 55 2 3 0 0 0 47 60 1 0 0 0 0 48 57 2 3 0 0 0 48 61 1 0 0 0 0 49 53 2 3 0 0 0 49 62 1 0 0 0 0 50 56 2 3 0 0 0 50 63 1 0 0 0 0 51 64 1 0 0 0 0 51 65 1 0 0 0 0 54 66 1 0 0 0 0 58 67 1 0 0 0 0 59 68 1 0 0 0 0 60 69 1 0 0 0 0 61 70 1 0 0 0 0 62 71 1 0 0 0 0 63 72 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009587
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	861.52
ALogP	-1.6147
MLogP	5.53
XLogP	12.922
HDA	13
HBD	8
Rotatable Bonds	36
TPSA	225.52
RO5 Violation	4