NPASS drugs

Drug Information

Drug ID:	NPD7270
Drug Name:	Filibuvir
Molecular Formula:	C29H37N5O3
Canonical SMILES:	CCc1cc(CC[C@@]2(CC(=C(C(=O)O2)Cc2nn3c(n2)nc(cc3C)C)O)C2CCCC2)cc(n1)CC
Standard InCHI:	InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1
Standard InCHIKey:	SLVAPEZTBDBAPI-GDLZYMKVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7270

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	279
0.1-0.2	1400
0.2-0.3	7631
0.3-0.4	16044
0.4-0.5	3353
0.5-0.6	2060
0.6-0.7	123
0.7-0.8	0
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
Remote Similarity	0.6909	NPC62995
Remote Similarity	0.6774	NPC243850
Remote Similarity	0.6765	NPC477891
Remote Similarity	0.6667	NPC476688
Remote Similarity	0.6667	NPC105758
Remote Similarity	0.6667	NPC476686
Remote Similarity	0.6634	NPC208060
Remote Similarity	0.6602	NPC144114
Remote Similarity	0.6567	NPC278874
Remote Similarity	0.652	NPC48317
Remote Similarity	0.6459	NPC285923
Remote Similarity	0.6415	NPC472289
Remote Similarity	0.6415	NPC61435
Remote Similarity	0.6407	NPC130570
Remote Similarity	0.6377	NPC28848
Remote Similarity	0.6377	NPC14325
Remote Similarity	0.6368	NPC224632
Remote Similarity	0.6355	NPC129909
Remote Similarity	0.634	NPC116622
Remote Similarity	0.6329	NPC84347
Remote Similarity	0.6301	NPC192674
Remote Similarity	0.63	NPC317752
Remote Similarity	0.63	NPC282247
Remote Similarity	0.6274	NPC476341
Remote Similarity	0.6256	NPC318299
Remote Similarity	0.6256	NPC195457
Remote Similarity	0.6245	NPC85702
Remote Similarity	0.6244	NPC311858
Remote Similarity	0.6226	NPC470003
Remote Similarity	0.6226	NPC472119
Remote Similarity	0.6226	NPC320394
Remote Similarity	0.6195	NPC284102
Remote Similarity	0.6194	NPC51854
Remote Similarity	0.6186	NPC196251
Remote Similarity	0.6186	NPC230805
Remote Similarity	0.6186	NPC183805
Remote Similarity	0.6186	NPC187145
Remote Similarity	0.6186	NPC102338
Remote Similarity	0.6186	NPC63199
Remote Similarity	0.6186	NPC111602
Remote Similarity	0.6183	NPC278451
Remote Similarity	0.6178	NPC474905
Remote Similarity	0.6171	NPC54537
Remote Similarity	0.6168	NPC194040
Remote Similarity	0.6167	NPC187255
Remote Similarity	0.6164	NPC245916
Remote Similarity	0.616	NPC315822
Remote Similarity	0.6157	NPC151781
Remote Similarity	0.6157	NPC74562
Remote Similarity	0.6157	NPC316181
Remote Similarity	0.6154	NPC9729
Remote Similarity	0.615	NPC203635
Remote Similarity	0.6148	NPC171393
Remote Similarity	0.6148	NPC295452
Remote Similarity	0.6143	NPC123019
Remote Similarity	0.6135	NPC164664
Remote Similarity	0.6133	NPC317373
Remote Similarity	0.6133	NPC315638
Remote Similarity	0.6133	NPC314855
Remote Similarity	0.6133	NPC313796
Remote Similarity	0.6133	NPC313345
Remote Similarity	0.6121	NPC314270
Remote Similarity	0.6121	NPC280290
Remote Similarity	0.6119	NPC120070
Remote Similarity	0.6114	NPC473493
Remote Similarity	0.6111	NPC175474
Remote Similarity	0.6109	NPC21461
Remote Similarity	0.6106	NPC315545
Remote Similarity	0.6106	NPC314297
Remote Similarity	0.6103	NPC243058
Remote Similarity	0.6098	NPC8104
Remote Similarity	0.6096	NPC314834
Remote Similarity	0.6096	NPC475165
Remote Similarity	0.6093	NPC66210
Remote Similarity	0.6093	NPC478077
Remote Similarity	0.6089	NPC327592
Remote Similarity	0.6083	NPC206967
Remote Similarity	0.6081	NPC241024
Remote Similarity	0.6073	NPC45850
Remote Similarity	0.607	NPC242923
Remote Similarity	0.607	NPC250129
Remote Similarity	0.6065	NPC472323
Remote Similarity	0.6062	NPC238457
Remote Similarity	0.6054	NPC475151
Remote Similarity	0.6054	NPC312870
Remote Similarity	0.6054	NPC214428
Remote Similarity	0.6054	NPC294909
Remote Similarity	0.6054	NPC254240
Remote Similarity	0.6054	NPC128265
Remote Similarity	0.6054	NPC199851
Remote Similarity	0.6052	NPC82070
Remote Similarity	0.605	NPC107160
Remote Similarity	0.6048	NPC317054
Remote Similarity	0.6045	NPC280638
Remote Similarity	0.6043	NPC472098
Remote Similarity	0.6043	NPC235900
Remote Similarity	0.6042	NPC160666
Remote Similarity	0.6037	NPC34271
Remote Similarity	0.6036	NPC102008
Remote Similarity	0.6035	NPC257175
Remote Similarity	0.6033	NPC327769
Remote Similarity	0.6033	NPC158055
Remote Similarity	0.6033	NPC475619
Remote Similarity	0.6029	NPC287795
Remote Similarity	0.6028	NPC472104
Remote Similarity	0.6027	NPC55493
Remote Similarity	0.6026	NPC52254
Remote Similarity	0.6019	NPC24594
Remote Similarity	0.6019	NPC90415
Remote Similarity	0.6019	NPC472122
Remote Similarity	0.6018	NPC314648
Remote Similarity	0.6017	NPC473547
Remote Similarity	0.6009	NPC15840
Remote Similarity	0.6008	NPC132631
Remote Similarity	0.6008	NPC103687
Remote Similarity	0.6	NPC328318
Remote Similarity	0.6	NPC328596
Remote Similarity	0.6	NPC472031
Remote Similarity	0.6	NPC472067
Remote Similarity	0.6	NPC191310
Remote Similarity	0.6	NPC258480
Remote Similarity	0.6	NPC472066
Remote Similarity	0.6	NPC477976
Remote Similarity	0.5991	NPC187456
Remote Similarity	0.5991	NPC325775
Remote Similarity	0.5991	NPC254762
Remote Similarity	0.5991	NPC97388
Remote Similarity	0.5991	NPC471284
Remote Similarity	0.5983	NPC476491
Remote Similarity	0.5982	NPC472097
Remote Similarity	0.5981	NPC47596
Remote Similarity	0.5975	NPC474896
Remote Similarity	0.5974	NPC471603
Remote Similarity	0.5973	NPC57994
Remote Similarity	0.5973	NPC476115
Remote Similarity	0.5973	NPC19692
Remote Similarity	0.5973	NPC289299
Remote Similarity	0.5973	NPC220151
Remote Similarity	0.5973	NPC103388
Remote Similarity	0.5972	NPC303225
Remote Similarity	0.5972	NPC469938
Remote Similarity	0.5966	NPC125597
Remote Similarity	0.5966	NPC471615
Remote Similarity	0.5964	NPC67288
Remote Similarity	0.5961	NPC74619
Remote Similarity	0.5961	NPC150447
Remote Similarity	0.5958	NPC156003
Remote Similarity	0.5957	NPC250178
Remote Similarity	0.5955	NPC472113
Remote Similarity	0.5953	NPC143533
Remote Similarity	0.5952	NPC126492
Remote Similarity	0.5949	NPC31097
Remote Similarity	0.5948	NPC165837
Remote Similarity	0.5947	NPC289086
Remote Similarity	0.5946	NPC472116
Remote Similarity	0.5941	NPC2497
Remote Similarity	0.594	NPC267811
Remote Similarity	0.594	NPC96131
Remote Similarity	0.594	NPC312645
Remote Similarity	0.5939	NPC71238
Remote Similarity	0.5939	NPC470280
Remote Similarity	0.5935	NPC472105
Remote Similarity	0.5935	NPC187827
Remote Similarity	0.5934	NPC268676
Remote Similarity	0.5934	NPC27324
Remote Similarity	0.5932	NPC128115
Remote Similarity	0.5932	NPC272174
Remote Similarity	0.5929	NPC193761
Remote Similarity	0.5928	NPC103230
Remote Similarity	0.5926	NPC472294
Remote Similarity	0.5924	NPC475271
Remote Similarity	0.5923	NPC160527
Remote Similarity	0.5923	NPC473650
Remote Similarity	0.5922	NPC63109
Remote Similarity	0.5921	NPC277350
Remote Similarity	0.5915	NPC211997
Remote Similarity	0.5915	NPC326575
Remote Similarity	0.5915	NPC157583
Remote Similarity	0.5915	NPC219848
Remote Similarity	0.5913	NPC477548
Remote Similarity	0.5911	NPC249150
Remote Similarity	0.5911	NPC195461
Remote Similarity	0.5911	NPC79129
Remote Similarity	0.5911	NPC49196
Remote Similarity	0.5911	NPC470279
Remote Similarity	0.5911	NPC81654
Remote Similarity	0.5911	NPC313985
Remote Similarity	0.5907	NPC473317
Remote Similarity	0.5903	NPC317572
Remote Similarity	0.5897	NPC476114
Remote Similarity	0.5895	NPC475835
Remote Similarity	0.5893	NPC52557
Remote Similarity	0.5893	NPC474916
Remote Similarity	0.5893	NPC239954
Remote Similarity	0.5893	NPC473747
Remote Similarity	0.5888	NPC256268
Remote Similarity	0.588	NPC472110
Remote Similarity	0.588	NPC221100
Remote Similarity	0.588	NPC139291
Remote Similarity	0.588	NPC234078

Drug Structure

NPD7270 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 9.9804 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 -2.1045 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7215 0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1359 4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 4.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 3.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3755 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 1.2416 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 8.0485 1.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 7.0826 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5309 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 1.0827 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 4.7024 1.9487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4968 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 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 2.7024 3.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 3.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 19 34 1 0 0 0 0 21 29 1 0 0 0 0 22 31 2 0 0 0 0 23 31 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 35 1 0 0 0 0 26 32 1 0 0 0 0 26 33 2 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 28 34 1 0 0 0 0 29 12 1 1 0 0 0 29 37 1 0 0 0 0 33 34 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001185
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	54708673
ChEBI
CAS Number

Drug Properties

Molecular Weight	503.29
ALogP	-0.1762
MLogP	3.77
XLogP	6.398
HDA	8
HBD	1
Rotatable Bonds	13
TPSA	102.5
RO5 Violation	1