NPASS drugs

Drug Information

Drug ID:	NPD7856
Drug Name:	Deleobuvir Sodium
Molecular Formula:	C34H33BrN6O3.Na
Canonical SMILES:	[O-]C(=O)/C=C/c1ccc2c(c1)n(C)c(n2)C1(CCC1)N=C(c1ccc2c(c1)n(C)c(c2C1CCCC1)c1ncc(cn1)Br)O.[Na+]
Standard InCHI:	InChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/q;+1/p-1/b13-9+;
Standard InCHIKey:	YJADTGFGJMFOLM-KJEVSKRMSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7856

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	493
0.1-0.2	2872
0.2-0.3	11096
0.3-0.4	12317
0.4-0.5	1889
0.5-0.6	1715
0.6-0.7	500
0.7-0.8	8
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	0.7415	NPC130570
Intermediate Similarity	0.7333	NPC116622
Intermediate Similarity	0.7179	NPC282247
Intermediate Similarity	0.7168	NPC474916
Intermediate Similarity	0.7149	NPC156003
Intermediate Similarity	0.704	NPC295452
Intermediate Similarity	0.704	NPC171393
Intermediate Similarity	0.7005	NPC317054
Remote Similarity	0.6992	NPC471603
Remote Similarity	0.6977	NPC63109
Remote Similarity	0.6972	NPC39092
Remote Similarity	0.6955	NPC77101
Remote Similarity	0.695	NPC74619
Remote Similarity	0.6926	NPC132631
Remote Similarity	0.6926	NPC103687
Remote Similarity	0.6897	NPC57398
Remote Similarity	0.6842	NPC69843
Remote Similarity	0.6814	NPC472289
Remote Similarity	0.6805	NPC267811
Remote Similarity	0.6797	NPC212213
Remote Similarity	0.6787	NPC267078
Remote Similarity	0.6787	NPC935
Remote Similarity	0.677	NPC254762
Remote Similarity	0.6761	NPC107160
Remote Similarity	0.676	NPC474357
Remote Similarity	0.6756	NPC150447
Remote Similarity	0.6752	NPC211813
Remote Similarity	0.6747	NPC470323
Remote Similarity	0.6739	NPC195314
Remote Similarity	0.6736	NPC54981
Remote Similarity	0.6719	NPC30540
Remote Similarity	0.6707	NPC229893
Remote Similarity	0.6696	NPC477891
Remote Similarity	0.6694	NPC476491
Remote Similarity	0.6681	NPC116555
Remote Similarity	0.668	NPC313884
Remote Similarity	0.668	NPC98371
Remote Similarity	0.668	NPC285343
Remote Similarity	0.668	NPC28945
Remote Similarity	0.6667	NPC476041
Remote Similarity	0.6667	NPC304926
Remote Similarity	0.6653	NPC2497
Remote Similarity	0.6653	NPC53144
Remote Similarity	0.6653	NPC200836
Remote Similarity	0.6652	NPC239954
Remote Similarity	0.6638	NPC54537
Remote Similarity	0.6627	NPC220852
Remote Similarity	0.6624	NPC470505
Remote Similarity	0.6624	NPC475070
Remote Similarity	0.6623	NPC198673
Remote Similarity	0.6622	NPC469938
Remote Similarity	0.6621	NPC478183
Remote Similarity	0.6611	NPC71238
Remote Similarity	0.6606	NPC477633
Remote Similarity	0.6606	NPC478182
Remote Similarity	0.6601	NPC263937
Remote Similarity	0.6601	NPC94428
Remote Similarity	0.6601	NPC158055
Remote Similarity	0.6599	NPC31097
Remote Similarity	0.6598	NPC477114
Remote Similarity	0.6593	NPC243058
Remote Similarity	0.6581	NPC265576
Remote Similarity	0.6581	NPC168911
Remote Similarity	0.6578	NPC24864
Remote Similarity	0.6577	NPC208060
Remote Similarity	0.6569	NPC166492
Remote Similarity	0.6569	NPC473362
Remote Similarity	0.6569	NPC243850
Remote Similarity	0.6559	NPC474896
Remote Similarity	0.6534	NPC477607
Remote Similarity	0.6532	NPC476688
Remote Similarity	0.6532	NPC105758
Remote Similarity	0.6532	NPC476686
Remote Similarity	0.6529	NPC242923
Remote Similarity	0.6527	NPC476124
Remote Similarity	0.6527	NPC476121
Remote Similarity	0.652	NPC48938
Remote Similarity	0.6509	NPC324149
Remote Similarity	0.6507	NPC90415
Remote Similarity	0.6504	NPC473310
Remote Similarity	0.6498	NPC477861
Remote Similarity	0.6494	NPC6215
Remote Similarity	0.6491	NPC203635
Remote Similarity	0.6489	NPC472067
Remote Similarity	0.6489	NPC472066
Remote Similarity	0.6489	NPC472031
Remote Similarity	0.6488	NPC85273
Remote Similarity	0.6486	NPC164664
Remote Similarity	0.6485	NPC473376
Remote Similarity	0.6482	NPC21461
Remote Similarity	0.6478	NPC250178
Remote Similarity	0.6476	NPC144114
Remote Similarity	0.6475	NPC31700
Remote Similarity	0.6471	NPC193761
Remote Similarity	0.6468	NPC293487
Remote Similarity	0.6463	NPC280290
Remote Similarity	0.6463	NPC15102
Remote Similarity	0.6461	NPC82370
Remote Similarity	0.6458	NPC475288
Remote Similarity	0.6456	NPC303820
Remote Similarity	0.6456	NPC205254
Remote Similarity	0.6456	NPC23420
Remote Similarity	0.6456	NPC106771
Remote Similarity	0.6452	NPC272174
Remote Similarity	0.6449	NPC250835
Remote Similarity	0.6441	NPC278874
Remote Similarity	0.6437	NPC178858
Remote Similarity	0.6432	NPC16659
Remote Similarity	0.6429	NPC52909
Remote Similarity	0.6429	NPC475935
Remote Similarity	0.6429	NPC94211
Remote Similarity	0.6426	NPC473317
Remote Similarity	0.6426	NPC471506
Remote Similarity	0.6423	NPC62995
Remote Similarity	0.6417	NPC476451
Remote Similarity	0.6416	NPC219848
Remote Similarity	0.6408	NPC477610
Remote Similarity	0.6405	NPC82548
Remote Similarity	0.6405	NPC314957
Remote Similarity	0.6403	NPC477608
Remote Similarity	0.6402	NPC473761
Remote Similarity	0.64	NPC41318
Remote Similarity	0.64	NPC469312
Remote Similarity	0.6395	NPC41679
Remote Similarity	0.6392	NPC207686
Remote Similarity	0.6391	NPC476341
Remote Similarity	0.6389	NPC214980
Remote Similarity	0.6388	NPC256268
Remote Similarity	0.6388	NPC265710
Remote Similarity	0.638	NPC478184
Remote Similarity	0.638	NPC317105
Remote Similarity	0.6379	NPC321708
Remote Similarity	0.6377	NPC471536
Remote Similarity	0.6374	NPC117980
Remote Similarity	0.6372	NPC203754
Remote Similarity	0.6372	NPC150048
Remote Similarity	0.6371	NPC131887
Remote Similarity	0.6371	NPC477609
Remote Similarity	0.6367	NPC294620
Remote Similarity	0.6367	NPC141053
Remote Similarity	0.6364	NPC323244
Remote Similarity	0.6364	NPC62749
Remote Similarity	0.6364	NPC187145
Remote Similarity	0.636	NPC469308
Remote Similarity	0.6356	NPC147983
Remote Similarity	0.6356	NPC177996
Remote Similarity	0.6356	NPC313791
Remote Similarity	0.6353	NPC160666
Remote Similarity	0.6352	NPC5145
Remote Similarity	0.6352	NPC231536
Remote Similarity	0.6349	NPC470500
Remote Similarity	0.6349	NPC314648
Remote Similarity	0.6349	NPC125597
Remote Similarity	0.6349	NPC476818
Remote Similarity	0.6348	NPC472294
Remote Similarity	0.6348	NPC108011
Remote Similarity	0.6345	NPC81535
Remote Similarity	0.6344	NPC59269
Remote Similarity	0.6341	NPC317752
Remote Similarity	0.634	NPC473178
Remote Similarity	0.6339	NPC32534
Remote Similarity	0.6337	NPC287208
Remote Similarity	0.6335	NPC478185
Remote Similarity	0.6331	NPC27041
Remote Similarity	0.6331	NPC469727
Remote Similarity	0.6328	NPC279189
Remote Similarity	0.6328	NPC200553
Remote Similarity	0.6322	NPC238457
Remote Similarity	0.6322	NPC473312
Remote Similarity	0.632	NPC265111
Remote Similarity	0.6318	NPC477634
Remote Similarity	0.6316	NPC478157
Remote Similarity	0.6311	NPC174672
Remote Similarity	0.6311	NPC174758
Remote Similarity	0.6303	NPC67288
Remote Similarity	0.6303	NPC102008
Remote Similarity	0.6301	NPC153980
Remote Similarity	0.6301	NPC318299
Remote Similarity	0.6301	NPC75634
Remote Similarity	0.6301	NPC6865
Remote Similarity	0.63	NPC280852
Remote Similarity	0.6296	NPC288445
Remote Similarity	0.6295	NPC470502
Remote Similarity	0.6288	NPC107836
Remote Similarity	0.6284	NPC81175
Remote Similarity	0.6282	NPC95783
Remote Similarity	0.628	NPC308906
Remote Similarity	0.628	NPC48317
Remote Similarity	0.6279	NPC174489
Remote Similarity	0.6279	NPC325976
Remote Similarity	0.6278	NPC14812
Remote Similarity	0.6277	NPC284678
Remote Similarity	0.6276	NPC293917
Remote Similarity	0.6275	NPC33949
Remote Similarity	0.6275	NPC473757
Remote Similarity	0.6275	NPC54744
Remote Similarity	0.6272	NPC240088
Remote Similarity	0.6272	NPC473380
Remote Similarity	0.6271	NPC474180
Remote Similarity	0.6271	NPC188821

Drug Structure

NPD7856 OpenBabel08211712032D 46 51 0 0 0 0 0 0 0 0999 V2000 4.7701 -4.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 -5.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 -8.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 -7.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6338 -8.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -8.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -6.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -3.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 -2.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 -8.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -8.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 -4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -8.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6338 -7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 -6.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0114 -3.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -7.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -7.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -7.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4937 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7701 -6.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4597 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4949 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -6.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -5.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -5.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 -8.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -6.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0543 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -5.4344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 -4.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 -6.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6679 -7.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -5.7263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0043 -5.9095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7878 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4609 -0.9483 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2196 -9.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 2.9084 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 8.1855 -9.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 28 1 0 0 0 0 14 34 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 22 2 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 2 0 0 0 0 21 29 1 0 0 0 0 22 32 1 0 0 0 0 23 35 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 2 0 0 0 0 28 43 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 40 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 39 2 3 0 0 0 32 44 1 0 0 0 0 33 34 1 0 0 0 0 33 38 2 0 0 0 0 33 41 1 0 0 0 0 34 39 1 0 0 0 0 44 46 1 0 0 0 0 M CHG 2 43 -1 45 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	651.17
ALogP	0.0491
MLogP	4.1
XLogP	6.632
HDA	9
HBD	1
Rotatable Bonds	12
TPSA	121.25
RO5 Violation	1