NPASS drugs

Drug Information

Drug ID:	NPD8016
Drug Name:	Beclabuvir
Molecular Formula:	C36H45N5O5S
Canonical SMILES:	COc1ccc2c(c1)[C@@H]1C[C@@]1(Cn1c2c(C2CCCCC2)c2c1cc(cc2)C(=NS(=O)(=O)N(C)C)O)C(=O)N1C2CCC1CN(C2)C
Standard InCHI:	InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
Standard InCHIKey:	ZTTKEBYSXUCBSE-VSBZUFFNSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8016

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	386
0.1-0.2	1653
0.2-0.3	7265
0.3-0.4	6019
0.4-0.5	11576
0.5-0.6	2380
0.6-0.7	1404
0.7-0.8	205
0.8-0.85	2
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	0.812	NPC473540
Intermediate Similarity	0.8008	NPC478080
Intermediate Similarity	0.7924	NPC477066
Intermediate Similarity	0.7908	NPC17437
Intermediate Similarity	0.7893	NPC329982
Intermediate Similarity	0.789	NPC478081
Intermediate Similarity	0.7815	NPC477067
Intermediate Similarity	0.7815	NPC478082
Intermediate Similarity	0.7803	NPC471304
Intermediate Similarity	0.7764	NPC474183
Intermediate Similarity	0.7733	NPC472098
Intermediate Similarity	0.7731	NPC475816
Intermediate Similarity	0.7725	NPC311906
Intermediate Similarity	0.7719	NPC96321
Intermediate Similarity	0.7679	NPC469589
Intermediate Similarity	0.7676	NPC81939
Intermediate Similarity	0.7675	NPC305984
Intermediate Similarity	0.7668	NPC53344
Intermediate Similarity	0.7645	NPC475666
Intermediate Similarity	0.7642	NPC473041
Intermediate Similarity	0.7642	NPC303658
Intermediate Similarity	0.7627	NPC474192
Intermediate Similarity	0.7627	NPC475720
Intermediate Similarity	0.7621	NPC478074
Intermediate Similarity	0.7577	NPC264176
Intermediate Similarity	0.7555	NPC469928
Intermediate Similarity	0.7545	NPC472111
Intermediate Similarity	0.7542	NPC470784
Intermediate Similarity	0.7542	NPC326363
Intermediate Similarity	0.7511	NPC280272
Intermediate Similarity	0.75	NPC285343
Intermediate Similarity	0.75	NPC184680
Intermediate Similarity	0.749	NPC189079
Intermediate Similarity	0.7478	NPC330009
Intermediate Similarity	0.7469	NPC470785
Intermediate Similarity	0.7458	NPC157931
Intermediate Similarity	0.7449	NPC133609
Intermediate Similarity	0.7448	NPC220852
Intermediate Similarity	0.7448	NPC473105
Intermediate Similarity	0.7447	NPC473449
Intermediate Similarity	0.7426	NPC194740
Intermediate Similarity	0.7426	NPC253580
Intermediate Similarity	0.7425	NPC472099
Intermediate Similarity	0.7417	NPC325976
Intermediate Similarity	0.7415	NPC24370
Intermediate Similarity	0.7415	NPC319232
Intermediate Similarity	0.7412	NPC470020
Intermediate Similarity	0.74	NPC478083
Intermediate Similarity	0.7389	NPC474145
Intermediate Similarity	0.7389	NPC475841
Intermediate Similarity	0.7384	NPC470126
Intermediate Similarity	0.7368	NPC476116
Intermediate Similarity	0.7358	NPC469734
Intermediate Similarity	0.7355	NPC28945
Intermediate Similarity	0.7353	NPC471762
Intermediate Similarity	0.7344	NPC253675
Intermediate Similarity	0.7325	NPC82548
Intermediate Similarity	0.7325	NPC475910
Intermediate Similarity	0.7325	NPC131486
Intermediate Similarity	0.7321	NPC329793
Intermediate Similarity	0.7321	NPC329747
Intermediate Similarity	0.7316	NPC469592
Intermediate Similarity	0.7316	NPC149471
Intermediate Similarity	0.7316	NPC271215
Intermediate Similarity	0.7316	NPC471080
Intermediate Similarity	0.7311	NPC261251
Intermediate Similarity	0.7311	NPC34580
Intermediate Similarity	0.7311	NPC118559
Intermediate Similarity	0.7311	NPC304307
Intermediate Similarity	0.7311	NPC124920
Intermediate Similarity	0.7301	NPC223427
Intermediate Similarity	0.728	NPC100547
Intermediate Similarity	0.7277	NPC128115
Intermediate Similarity	0.7269	NPC214142
Intermediate Similarity	0.7265	NPC204446
Intermediate Similarity	0.7265	NPC469594
Intermediate Similarity	0.7257	NPC295898
Intermediate Similarity	0.7254	NPC41679
Intermediate Similarity	0.7254	NPC82472
Intermediate Similarity	0.7251	NPC244543
Intermediate Similarity	0.725	NPC223409
Intermediate Similarity	0.725	NPC322135
Intermediate Similarity	0.725	NPC95240
Intermediate Similarity	0.7249	NPC470931
Intermediate Similarity	0.7247	NPC208522
Intermediate Similarity	0.7243	NPC295228
Intermediate Similarity	0.7238	NPC74575
Intermediate Similarity	0.7238	NPC478078
Intermediate Similarity	0.7237	NPC315467
Intermediate Similarity	0.7234	NPC46451
Intermediate Similarity	0.7231	NPC323752
Intermediate Similarity	0.7231	NPC329631
Intermediate Similarity	0.7225	NPC475774
Intermediate Similarity	0.722	NPC14288
Intermediate Similarity	0.7217	NPC174758
Intermediate Similarity	0.7215	NPC162748
Intermediate Similarity	0.7209	NPC478009
Intermediate Similarity	0.7208	NPC66777
Intermediate Similarity	0.7203	NPC132642
Intermediate Similarity	0.72	NPC476578
Intermediate Similarity	0.72	NPC4071
Intermediate Similarity	0.72	NPC476582
Intermediate Similarity	0.7198	NPC202605
Intermediate Similarity	0.7198	NPC112206
Intermediate Similarity	0.7197	NPC470018
Intermediate Similarity	0.7191	NPC23614
Intermediate Similarity	0.7191	NPC100079
Intermediate Similarity	0.719	NPC54803
Intermediate Similarity	0.719	NPC321592
Intermediate Similarity	0.719	NPC49547
Intermediate Similarity	0.7186	NPC188420
Intermediate Similarity	0.7179	NPC148183
Intermediate Similarity	0.7179	NPC152768
Intermediate Similarity	0.7171	NPC67401
Intermediate Similarity	0.717	NPC260909
Intermediate Similarity	0.7167	NPC473185
Intermediate Similarity	0.7167	NPC316181
Intermediate Similarity	0.7167	NPC74562
Intermediate Similarity	0.7167	NPC257851
Intermediate Similarity	0.7167	NPC151781
Intermediate Similarity	0.7166	NPC473312
Intermediate Similarity	0.7162	NPC141915
Intermediate Similarity	0.7162	NPC280964
Intermediate Similarity	0.7162	NPC114335
Intermediate Similarity	0.716	NPC323198
Intermediate Similarity	0.716	NPC284888
Intermediate Similarity	0.7155	NPC21638
Intermediate Similarity	0.7155	NPC208284
Intermediate Similarity	0.7154	NPC303374
Intermediate Similarity	0.7149	NPC477531
Intermediate Similarity	0.7143	NPC118121
Intermediate Similarity	0.7137	NPC471303
Intermediate Similarity	0.7137	NPC252251
Intermediate Similarity	0.7131	NPC245055
Intermediate Similarity	0.7131	NPC33064
Intermediate Similarity	0.713	NPC135549
Intermediate Similarity	0.713	NPC313189
Intermediate Similarity	0.7125	NPC214980
Intermediate Similarity	0.7125	NPC202503
Intermediate Similarity	0.7124	NPC94157
Intermediate Similarity	0.7124	NPC251160
Intermediate Similarity	0.7121	NPC279589
Intermediate Similarity	0.7118	NPC16452
Intermediate Similarity	0.7118	NPC476581
Intermediate Similarity	0.7118	NPC36229
Intermediate Similarity	0.7112	NPC290689
Intermediate Similarity	0.7107	NPC209174
Intermediate Similarity	0.7101	NPC60621
Intermediate Similarity	0.7094	NPC45048
Intermediate Similarity	0.7093	NPC138830
Intermediate Similarity	0.7089	NPC17565
Intermediate Similarity	0.7085	NPC133140
Intermediate Similarity	0.7085	NPC204970
Intermediate Similarity	0.7085	NPC195268
Intermediate Similarity	0.7083	NPC237901
Intermediate Similarity	0.7083	NPC195788
Intermediate Similarity	0.7077	NPC478010
Intermediate Similarity	0.7073	NPC470022
Intermediate Similarity	0.7072	NPC478011
Intermediate Similarity	0.7071	NPC122463
Intermediate Similarity	0.7071	NPC41318
Intermediate Similarity	0.7071	NPC469312
Intermediate Similarity	0.7069	NPC174672
Intermediate Similarity	0.7064	NPC235076
Intermediate Similarity	0.7061	NPC39370
Intermediate Similarity	0.7061	NPC471489
Intermediate Similarity	0.7059	NPC323969
Intermediate Similarity	0.7059	NPC477533
Intermediate Similarity	0.7056	NPC193777
Intermediate Similarity	0.7056	NPC81175
Intermediate Similarity	0.7051	NPC202768
Intermediate Similarity	0.7051	NPC96405
Intermediate Similarity	0.7051	NPC53069
Intermediate Similarity	0.7051	NPC296482
Intermediate Similarity	0.7051	NPC171409
Intermediate Similarity	0.7049	NPC473186
Intermediate Similarity	0.7045	NPC314176
Intermediate Similarity	0.7039	NPC199667
Intermediate Similarity	0.7034	NPC274982
Intermediate Similarity	0.7034	NPC183407
Intermediate Similarity	0.7034	NPC74969
Intermediate Similarity	0.7033	NPC470017
Intermediate Similarity	0.7033	NPC272549
Intermediate Similarity	0.7033	NPC473187
Intermediate Similarity	0.7031	NPC211813
Intermediate Similarity	0.7025	NPC6215
Intermediate Similarity	0.7024	NPC91868
Intermediate Similarity	0.7024	NPC63971
Intermediate Similarity	0.7021	NPC236668
Intermediate Similarity	0.702	NPC141053
Intermediate Similarity	0.7018	NPC234197
Intermediate Similarity	0.7018	NPC67904
Intermediate Similarity	0.7018	NPC127178
Intermediate Similarity	0.7018	NPC249040
Intermediate Similarity	0.7018	NPC477019
Intermediate Similarity	0.7018	NPC11017
Intermediate Similarity	0.7017	NPC213530
Intermediate Similarity	0.7017	NPC193267
Intermediate Similarity	0.7016	NPC471583
Intermediate Similarity	0.7016	NPC471782

Drug Structure

NPD8016 OpenBabel08211712032D 48 55 0 0 1 0 0 0 0 0999 V2000 0.8502 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5671 -2.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 -2.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7713 -1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -1.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 5.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 4.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 -1.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 4.8462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7832 3.8857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2105 1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 2.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9271 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 -0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 2.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9818 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 3.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 0.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 3.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -1.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 1.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1396 1.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7005 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 39 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 27 1 0 0 0 0 16 23 2 0 0 0 0 16 31 1 0 0 0 0 17 26 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 36 1 0 0 0 0 21 40 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 24 41 1 0 0 0 0 25 41 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 36 1 1 0 0 0 31 40 1 0 0 0 0 32 33 2 0 0 0 0 33 40 1 0 0 0 0 34 37 2 3 0 0 0 34 42 1 0 0 0 0 35 41 1 0 0 0 0 35 43 2 0 0 0 0 36 35 1 6 0 0 0 37 47 1 0 0 0 0 38 47 1 0 0 0 0 42 48 1 0 0 0 0 44 47 2 0 0 0 0 45 47 2 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	659.31
ALogP	-3.498
MLogP	4.21
XLogP	4.913
HDA	9
HBD	1
Rotatable Bonds	12
TPSA	116.06
RO5 Violation	0