NPASS drugs

Drug Information

Drug ID:	NPD6129
Drug Name:	Tegobuvir
Molecular Formula:	C25H14F7N5
Canonical SMILES:	Fc1ccccc1c1nc2c(n1)cn(cc2)Cc1ccc(nn1)c1ccc(cc1C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
Standard InCHIKey:	XBEQSQDCBSKCHJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6129

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	1256
0.1-0.2	11333
0.2-0.3	13129
0.3-0.4	2420
0.4-0.5	1518
0.5-0.6	1004
0.6-0.7	219
0.7-0.8	10
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	0.8011	NPC317054
Intermediate Similarity	0.7632	NPC471579
Intermediate Similarity	0.7415	NPC469308
Intermediate Similarity	0.7128	NPC476219
Intermediate Similarity	0.712	NPC470203
Intermediate Similarity	0.7092	NPC297034
Intermediate Similarity	0.7083	NPC317105
Intermediate Similarity	0.707	NPC471603
Intermediate Similarity	0.7068	NPC470204
Intermediate Similarity	0.7059	NPC40070
Intermediate Similarity	0.7027	NPC86288
Remote Similarity	0.6984	NPC325903
Remote Similarity	0.6979	NPC122141
Remote Similarity	0.697	NPC280852
Remote Similarity	0.6943	NPC225018
Remote Similarity	0.6931	NPC470233
Remote Similarity	0.6891	NPC215584
Remote Similarity	0.6891	NPC44773
Remote Similarity	0.6859	NPC476297
Remote Similarity	0.6856	NPC478185
Remote Similarity	0.6809	NPC63545
Remote Similarity	0.6806	NPC138842
Remote Similarity	0.6796	NPC472289
Remote Similarity	0.6787	NPC267811
Remote Similarity	0.6772	NPC179787
Remote Similarity	0.6772	NPC469811
Remote Similarity	0.6772	NPC201380
Remote Similarity	0.6772	NPC470111
Remote Similarity	0.6772	NPC114209
Remote Similarity	0.6771	NPC120070
Remote Similarity	0.6753	NPC293487
Remote Similarity	0.6751	NPC56233
Remote Similarity	0.6737	NPC321911
Remote Similarity	0.6735	NPC478184
Remote Similarity	0.6735	NPC478182
Remote Similarity	0.6728	NPC116555
Remote Similarity	0.6703	NPC169433
Remote Similarity	0.6701	NPC195507
Remote Similarity	0.6701	NPC2165
Remote Similarity	0.6683	NPC231536
Remote Similarity	0.6667	NPC300238
Remote Similarity	0.6667	NPC478183
Remote Similarity	0.6667	NPC477591
Remote Similarity	0.6667	NPC307191
Remote Similarity	0.6649	NPC314102
Remote Similarity	0.6649	NPC251722
Remote Similarity	0.6649	NPC20144
Remote Similarity	0.6608	NPC130570
Remote Similarity	0.6602	NPC108011
Remote Similarity	0.6582	NPC56765
Remote Similarity	0.6567	NPC201634
Remote Similarity	0.6543	NPC284635
Remote Similarity	0.6543	NPC476521
Remote Similarity	0.6531	NPC236711
Remote Similarity	0.6524	NPC476433
Remote Similarity	0.6524	NPC476528
Remote Similarity	0.6517	NPC32534
Remote Similarity	0.6517	NPC91895
Remote Similarity	0.6489	NPC476013
Remote Similarity	0.6489	NPC476522
Remote Similarity	0.6489	NPC474986
Remote Similarity	0.6482	NPC90723
Remote Similarity	0.648	NPC51054
Remote Similarity	0.6471	NPC150259
Remote Similarity	0.6466	NPC116622
Remote Similarity	0.6458	NPC288838
Remote Similarity	0.6458	NPC143872
Remote Similarity	0.6447	NPC316910
Remote Similarity	0.6439	NPC237188
Remote Similarity	0.6429	NPC254762
Remote Similarity	0.6414	NPC318065
Remote Similarity	0.6414	NPC206819
Remote Similarity	0.6413	NPC69914
Remote Similarity	0.641	NPC267078
Remote Similarity	0.641	NPC935
Remote Similarity	0.6407	NPC132631
Remote Similarity	0.6407	NPC103687
Remote Similarity	0.6406	NPC204141
Remote Similarity	0.6404	NPC82331
Remote Similarity	0.6402	NPC476520
Remote Similarity	0.6389	NPC265576
Remote Similarity	0.6387	NPC476408
Remote Similarity	0.6383	NPC474357
Remote Similarity	0.6382	NPC229173
Remote Similarity	0.6379	NPC107160
Remote Similarity	0.6372	NPC128244
Remote Similarity	0.6368	NPC115611
Remote Similarity	0.6368	NPC470323
Remote Similarity	0.6368	NPC274229
Remote Similarity	0.6364	NPC286427
Remote Similarity	0.6364	NPC216643
Remote Similarity	0.6364	NPC296437
Remote Similarity	0.6359	NPC476131
Remote Similarity	0.6359	NPC53947
Remote Similarity	0.6332	NPC41257
Remote Similarity	0.633	NPC470266
Remote Similarity	0.6329	NPC12649
Remote Similarity	0.6316	NPC88097
Remote Similarity	0.6316	NPC110126
Remote Similarity	0.6311	NPC474958
Remote Similarity	0.6298	NPC24864
Remote Similarity	0.6298	NPC46358
Remote Similarity	0.6298	NPC16659
Remote Similarity	0.6296	NPC105127
Remote Similarity	0.6295	NPC147810
Remote Similarity	0.629	NPC101165
Remote Similarity	0.6286	NPC467063
Remote Similarity	0.6275	NPC97343
Remote Similarity	0.6269	NPC253687
Remote Similarity	0.6269	NPC244700
Remote Similarity	0.6264	NPC476322
Remote Similarity	0.6256	NPC49217
Remote Similarity	0.625	NPC474880
Remote Similarity	0.625	NPC475990
Remote Similarity	0.625	NPC221786
Remote Similarity	0.625	NPC265710
Remote Similarity	0.6243	NPC96102
Remote Similarity	0.6237	NPC282398
Remote Similarity	0.623	NPC312092
Remote Similarity	0.623	NPC73767
Remote Similarity	0.6224	NPC282531
Remote Similarity	0.6218	NPC158055
Remote Similarity	0.6211	NPC84911
Remote Similarity	0.6211	NPC282247
Remote Similarity	0.6208	NPC30540
Remote Similarity	0.6205	NPC478186
Remote Similarity	0.6202	NPC473380
Remote Similarity	0.6202	NPC157583
Remote Similarity	0.6202	NPC240088
Remote Similarity	0.6201	NPC91958
Remote Similarity	0.6201	NPC143603
Remote Similarity	0.6198	NPC469767
Remote Similarity	0.6198	NPC469761
Remote Similarity	0.6198	NPC469783
Remote Similarity	0.6198	NPC469784
Remote Similarity	0.6198	NPC469779
Remote Similarity	0.6198	NPC469768
Remote Similarity	0.6198	NPC469780
Remote Similarity	0.6195	NPC474897
Remote Similarity	0.6193	NPC33421
Remote Similarity	0.619	NPC198988
Remote Similarity	0.6188	NPC475288
Remote Similarity	0.6188	NPC182570
Remote Similarity	0.6188	NPC265605
Remote Similarity	0.6188	NPC48564
Remote Similarity	0.6173	NPC21605
Remote Similarity	0.6169	NPC135141
Remote Similarity	0.6169	NPC92796
Remote Similarity	0.6166	NPC469766
Remote Similarity	0.6161	NPC473362
Remote Similarity	0.6161	NPC166492
Remote Similarity	0.6158	NPC216159
Remote Similarity	0.6158	NPC261195
Remote Similarity	0.6158	NPC29886
Remote Similarity	0.6146	NPC104483
Remote Similarity	0.6139	NPC255229
Remote Similarity	0.6139	NPC81229
Remote Similarity	0.6135	NPC208060
Remote Similarity	0.6132	NPC39092
Remote Similarity	0.613	NPC173344
Remote Similarity	0.6129	NPC326422
Remote Similarity	0.6128	NPC2497
Remote Similarity	0.6119	NPC129721
Remote Similarity	0.6117	NPC194411
Remote Similarity	0.6114	NPC279081
Remote Similarity	0.6114	NPC477891
Remote Similarity	0.6104	NPC149014
Remote Similarity	0.6091	NPC474916
Remote Similarity	0.6087	NPC122718
Remote Similarity	0.6087	NPC251936
Remote Similarity	0.6085	NPC473930
Remote Similarity	0.6085	NPC471609
Remote Similarity	0.6083	NPC316018
Remote Similarity	0.6083	NPC314058
Remote Similarity	0.6083	NPC324149
Remote Similarity	0.608	NPC469975
Remote Similarity	0.6075	NPC17273
Remote Similarity	0.6075	NPC135601
Remote Similarity	0.6075	NPC141612
Remote Similarity	0.6073	NPC325252
Remote Similarity	0.6071	NPC285731
Remote Similarity	0.6066	NPC329825
Remote Similarity	0.6062	NPC32002
Remote Similarity	0.6062	NPC315348
Remote Similarity	0.6062	NPC316811
Remote Similarity	0.6058	NPC477611
Remote Similarity	0.6056	NPC297486
Remote Similarity	0.6056	NPC240136
Remote Similarity	0.6056	NPC21429
Remote Similarity	0.6056	NPC471402
Remote Similarity	0.6054	NPC166424
Remote Similarity	0.6054	NPC146373
Remote Similarity	0.6054	NPC245244
Remote Similarity	0.6052	NPC77022
Remote Similarity	0.6051	NPC190296
Remote Similarity	0.6049	NPC280864
Remote Similarity	0.6049	NPC17751
Remote Similarity	0.6042	NPC125746
Remote Similarity	0.604	NPC193740
Remote Similarity	0.604	NPC472832

Drug Structure

NPD6129 OpenBabel08211709092D 37 41 0 0 0 0 0 0 0 0999 V2000 9.2350 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2350 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7350 -2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 22 2 0 0 0 0 13 37 1 0 0 0 0 14 24 1 0 0 0 0 15 35 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 36 2 0 0 0 0 21 22 1 0 0 0 0 21 33 2 0 0 0 0 22 34 1 0 0 0 0 23 33 1 0 0 0 0 23 34 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001245
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23649154
ChEBI
CAS Number

Drug Properties

Molecular Weight	517.11
ALogP	2.7007
MLogP	2.89
XLogP	8.465
HDA	5
HBD	0
Rotatable Bonds	13
TPSA	56.49
RO5 Violation	1