NPASS drugs

Drug Information

Drug ID:	NPD8525
Drug Name:	Elbasvir
Molecular Formula:	C49H55N9O7
Canonical SMILES:	COC(=N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N=C(OC)O)c1ccccc1)C(C)C)O
Standard InCHI:	InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
Standard InCHIKey:	BVAZQCUMNICBAQ-PZHYSIFUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8525

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	526
0.1-0.2	3201
0.2-0.3	9852
0.3-0.4	11273
0.4-0.5	3545
0.5-0.6	1796
0.6-0.7	663
0.7-0.8	34
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	0.7679	NPC477633
Intermediate Similarity	0.7428	NPC478010
Intermediate Similarity	0.7413	NPC69843
Intermediate Similarity	0.7363	NPC478006
Intermediate Similarity	0.7302	NPC478009
Intermediate Similarity	0.7266	NPC171393
Intermediate Similarity	0.7266	NPC315467
Intermediate Similarity	0.7266	NPC295452
Intermediate Similarity	0.7235	NPC325976
Intermediate Similarity	0.7203	NPC187145
Intermediate Similarity	0.7173	NPC478012
Intermediate Similarity	0.7169	NPC26543
Intermediate Similarity	0.7154	NPC130570
Intermediate Similarity	0.7116	NPC28945
Intermediate Similarity	0.711	NPC314954
Intermediate Similarity	0.7094	NPC469554
Intermediate Similarity	0.7091	NPC314882
Intermediate Similarity	0.7083	NPC326363
Intermediate Similarity	0.7076	NPC63109
Intermediate Similarity	0.7066	NPC308906
Intermediate Similarity	0.7063	NPC477861
Intermediate Similarity	0.7059	NPC242923
Intermediate Similarity	0.7053	NPC478011
Intermediate Similarity	0.7046	NPC314056
Intermediate Similarity	0.7038	NPC477533
Intermediate Similarity	0.7037	NPC477066
Intermediate Similarity	0.703	NPC101543
Intermediate Similarity	0.7028	NPC314176
Intermediate Similarity	0.7028	NPC477634
Intermediate Similarity	0.7011	NPC478081
Intermediate Similarity	0.7011	NPC39092
Intermediate Similarity	0.7004	NPC478080
Intermediate Similarity	0.7	NPC193267
Intermediate Similarity	0.7	NPC213530
Remote Similarity	0.6992	NPC208284
Remote Similarity	0.6992	NPC475253
Remote Similarity	0.6989	NPC74619
Remote Similarity	0.6989	NPC285343
Remote Similarity	0.6972	NPC478013
Remote Similarity	0.6971	NPC471891
Remote Similarity	0.6953	NPC123976
Remote Similarity	0.6953	NPC167860
Remote Similarity	0.695	NPC170114
Remote Similarity	0.6949	NPC478082
Remote Similarity	0.6949	NPC473540
Remote Similarity	0.6949	NPC477067
Remote Similarity	0.6947	NPC310118
Remote Similarity	0.6947	NPC17305
Remote Similarity	0.6943	NPC110151
Remote Similarity	0.6943	NPC323244
Remote Similarity	0.6932	NPC125597
Remote Similarity	0.6931	NPC153400
Remote Similarity	0.6923	NPC476041
Remote Similarity	0.6923	NPC304926
Remote Similarity	0.6912	NPC81175
Remote Similarity	0.6911	NPC470549
Remote Similarity	0.6909	NPC17437
Remote Similarity	0.6906	NPC24370
Remote Similarity	0.6906	NPC227908
Remote Similarity	0.6906	NPC319232
Remote Similarity	0.6903	NPC328924
Remote Similarity	0.69	NPC478029
Remote Similarity	0.69	NPC101350
Remote Similarity	0.6899	NPC471603
Remote Similarity	0.6889	NPC478028
Remote Similarity	0.6889	NPC295228
Remote Similarity	0.6887	NPC315499
Remote Similarity	0.6882	NPC477532
Remote Similarity	0.6882	NPC473317
Remote Similarity	0.6882	NPC60621
Remote Similarity	0.688	NPC473185
Remote Similarity	0.6877	NPC141053
Remote Similarity	0.6877	NPC180504
Remote Similarity	0.6877	NPC220852
Remote Similarity	0.6873	NPC475666
Remote Similarity	0.6866	NPC160666
Remote Similarity	0.6865	NPC176538
Remote Similarity	0.6863	NPC235685
Remote Similarity	0.6848	NPC174672
Remote Similarity	0.6844	NPC132642
Remote Similarity	0.6836	NPC81939
Remote Similarity	0.6835	NPC133609
Remote Similarity	0.6834	NPC94157
Remote Similarity	0.6832	NPC467439
Remote Similarity	0.6831	NPC152620
Remote Similarity	0.6823	NPC91868
Remote Similarity	0.6823	NPC63971
Remote Similarity	0.6816	NPC157931
Remote Similarity	0.681	NPC189079
Remote Similarity	0.6809	NPC82548
Remote Similarity	0.6809	NPC150447
Remote Similarity	0.6803	NPC477531
Remote Similarity	0.6797	NPC53534
Remote Similarity	0.6794	NPC305984
Remote Similarity	0.6794	NPC12100
Remote Similarity	0.6792	NPC260909
Remote Similarity	0.6791	NPC252251
Remote Similarity	0.6786	NPC329982
Remote Similarity	0.6777	NPC30540
Remote Similarity	0.6777	NPC41679
Remote Similarity	0.6775	NPC78609
Remote Similarity	0.6772	NPC232727
Remote Similarity	0.6766	NPC209174
Remote Similarity	0.6759	NPC77101
Remote Similarity	0.6758	NPC285558
Remote Similarity	0.6758	NPC475070
Remote Similarity	0.6754	NPC6215
Remote Similarity	0.6753	NPC323752
Remote Similarity	0.6743	NPC478074
Remote Similarity	0.6743	NPC476287
Remote Similarity	0.6743	NPC282247
Remote Similarity	0.6738	NPC477630
Remote Similarity	0.6738	NPC477635
Remote Similarity	0.6738	NPC478083
Remote Similarity	0.6731	NPC320968
Remote Similarity	0.673	NPC238945
Remote Similarity	0.6729	NPC471762
Remote Similarity	0.6729	NPC155444
Remote Similarity	0.6729	NPC191382
Remote Similarity	0.6729	NPC56109
Remote Similarity	0.6727	NPC99891
Remote Similarity	0.6718	NPC174758
Remote Similarity	0.6718	NPC107077
Remote Similarity	0.6718	NPC223791
Remote Similarity	0.6718	NPC478157
Remote Similarity	0.6717	NPC86078
Remote Similarity	0.6716	NPC89987
Remote Similarity	0.6712	NPC195788
Remote Similarity	0.6712	NPC237901
Remote Similarity	0.6705	NPC26679
Remote Similarity	0.6705	NPC303658
Remote Similarity	0.6704	NPC64216
Remote Similarity	0.6702	NPC303374
Remote Similarity	0.6692	NPC148183
Remote Similarity	0.6692	NPC152768
Remote Similarity	0.6692	NPC5145
Remote Similarity	0.6691	NPC471614
Remote Similarity	0.668	NPC476465
Remote Similarity	0.6679	NPC184680
Remote Similarity	0.6679	NPC473183
Remote Similarity	0.6679	NPC46451
Remote Similarity	0.6679	NPC54744
Remote Similarity	0.6679	NPC15801
Remote Similarity	0.6667	NPC39370
Remote Similarity	0.6667	NPC54981
Remote Similarity	0.6667	NPC19872
Remote Similarity	0.6655	NPC470785
Remote Similarity	0.6655	NPC131486
Remote Similarity	0.6655	NPC472434
Remote Similarity	0.6655	NPC470784
Remote Similarity	0.6655	NPC284141
Remote Similarity	0.6655	NPC11408
Remote Similarity	0.6654	NPC223427
Remote Similarity	0.6654	NPC473186
Remote Similarity	0.6654	NPC2497
Remote Similarity	0.6643	NPC473312
Remote Similarity	0.6642	NPC122436
Remote Similarity	0.6642	NPC477714
Remote Similarity	0.6642	NPC23614
Remote Similarity	0.6642	NPC100079
Remote Similarity	0.6641	NPC267423
Remote Similarity	0.6641	NPC75634
Remote Similarity	0.6632	NPC472436
Remote Similarity	0.6631	NPC469734
Remote Similarity	0.663	NPC475258
Remote Similarity	0.663	NPC475816
Remote Similarity	0.663	NPC257851
Remote Similarity	0.6629	NPC183407
Remote Similarity	0.6628	NPC471304
Remote Similarity	0.6627	NPC307963
Remote Similarity	0.6619	NPC477796
Remote Similarity	0.6619	NPC477805
Remote Similarity	0.6619	NPC477806
Remote Similarity	0.6619	NPC477795
Remote Similarity	0.6618	NPC476451
Remote Similarity	0.6618	NPC475859
Remote Similarity	0.6618	NPC475969
Remote Similarity	0.6617	NPC473179
Remote Similarity	0.6615	NPC287208
Remote Similarity	0.6606	NPC473184
Remote Similarity	0.6606	NPC217554
Remote Similarity	0.6605	NPC253580
Remote Similarity	0.6605	NPC311906
Remote Similarity	0.6605	NPC66777
Remote Similarity	0.6596	NPC258048
Remote Similarity	0.6593	NPC475338
Remote Similarity	0.6593	NPC909
Remote Similarity	0.6592	NPC472099
Remote Similarity	0.659	NPC185782
Remote Similarity	0.659	NPC162860
Remote Similarity	0.6589	NPC476138
Remote Similarity	0.6589	NPC245816
Remote Similarity	0.6589	NPC475774
Remote Similarity	0.6589	NPC162484
Remote Similarity	0.6582	NPC473187
Remote Similarity	0.6581	NPC477175
Remote Similarity	0.6581	NPC470730
Remote Similarity	0.6581	NPC115595
Remote Similarity	0.6579	NPC96321
Remote Similarity	0.6578	NPC473180

Drug Structure

NPD8525 OpenBabel08211713032D 69 77 0 0 1 0 0 0 0 0999 V2000 -3.8734 -4.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -4.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -7.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -8.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -7.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -2.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -6.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -5.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 -0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -6.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -2.2334 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 3.5711 -2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -3.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -7.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3392 -5.2413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0999 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -2.7127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9488 -6.4457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -4.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -5.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -0.9550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8915 -2.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -6.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -3.5776 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 2.3687 -3.7468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -2.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -6.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -1.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -5.9104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -0.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 -2.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -4.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 -3.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 -7.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 -2.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -6.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -1.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -4.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -4.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -8.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 63 1 0 0 0 0 6 64 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 29 2 0 0 0 0 13 29 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 33 1 0 0 0 0 19 36 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 30 2 0 0 0 0 22 32 1 0 0 0 0 23 32 1 0 0 0 0 23 39 2 0 0 0 0 24 31 2 0 0 0 0 24 40 1 0 0 0 0 25 34 2 0 0 0 0 25 50 1 0 0 0 0 26 35 2 0 0 0 0 26 51 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 33 39 1 0 0 0 0 33 40 2 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 58 1 0 0 0 0 37 43 1 1 0 0 0 37 56 1 0 0 0 0 38 44 1 6 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 40 65 1 0 0 0 0 41 27 1 6 0 0 0 41 45 1 0 0 0 0 41 54 1 0 0 0 0 42 28 1 6 0 0 0 42 46 1 0 0 0 0 42 55 1 0 0 0 0 43 50 2 0 0 0 0 43 52 1 0 0 0 0 44 51 2 0 0 0 0 44 53 1 0 0 0 0 45 56 1 0 0 0 0 45 59 2 0 0 0 0 46 57 1 0 0 0 0 46 60 2 0 0 0 0 47 29 1 1 0 0 0 47 58 1 0 0 0 0 47 65 1 0 0 0 0 48 54 2 3 0 0 0 48 61 1 0 0 0 0 48 63 1 0 0 0 0 49 55 2 3 0 0 0 49 62 1 0 0 0 0 49 64 1 0 0 0 0 52 66 1 0 0 0 0 53 67 1 0 0 0 0 61 68 1 0 0 0 0 62 69 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB11574
ChEMBL	CHEMBL3039514
IUPHAR/BPS
PharmaGKB
KEGG Drug	D10625
PubChem CID
ChEBI	132967
CAS Number	1370468-36-2

Drug Properties

Molecular Weight	881.42
ALogP	-1.3741
MLogP	5.09
XLogP	8.139
HDA	15
HBD	4
Rotatable Bonds	23
TPSA	195.78
RO5 Violation	3