NPASS drugs

Drug Information

Drug ID:	NPD6201
Drug Name:	Setrobuvir
Molecular Formula:	C25H25FN4O6S2
Canonical SMILES:	Fc1ccc(cc1)CN1[C@H]2[C@@H]3CC[C@H]([C@H]2C(=C(C1=O)C1=Nc2ccc(cc2S(=O)(=O)N1)NS(=O)(=O)C)O)C3
Standard InCHI:	InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1
Standard InCHIKey:	DEKOYVOWOVJMPM-RLHIPHHXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6201

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	244
0.1-0.2	1496
0.2-0.3	8868
0.3-0.4	15294
0.4-0.5	4021
0.5-0.6	949
0.6-0.7	18
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	0.6442	NPC471195
Remote Similarity	0.6442	NPC471196
Remote Similarity	0.641	NPC154478
Remote Similarity	0.6392	NPC84317
Remote Similarity	0.6301	NPC472538
Remote Similarity	0.6301	NPC471155
Remote Similarity	0.6273	NPC270241
Remote Similarity	0.6256	NPC225400
Remote Similarity	0.6227	NPC470786
Remote Similarity	0.6198	NPC212799
Remote Similarity	0.6172	NPC307396
Remote Similarity	0.6141	NPC32858
Remote Similarity	0.6141	NPC194857
Remote Similarity	0.6129	NPC106118
Remote Similarity	0.6091	NPC295548
Remote Similarity	0.6053	NPC301760
Remote Similarity	0.605	NPC68650
Remote Similarity	0.6026	NPC248601
Remote Similarity	0.5963	NPC471199
Remote Similarity	0.5949	NPC254798
Remote Similarity	0.5933	NPC475761
Remote Similarity	0.5916	NPC130251
Remote Similarity	0.5911	NPC189116
Remote Similarity	0.5909	NPC285381
Remote Similarity	0.5893	NPC471191
Remote Similarity	0.589	NPC472541
Remote Similarity	0.589	NPC472542
Remote Similarity	0.5885	NPC474081
Remote Similarity	0.5882	NPC471130
Remote Similarity	0.588	NPC276430
Remote Similarity	0.5877	NPC153980
Remote Similarity	0.5877	NPC6865
Remote Similarity	0.5876	NPC311330
Remote Similarity	0.5852	NPC471741
Remote Similarity	0.5845	NPC472539
Remote Similarity	0.5845	NPC355
Remote Similarity	0.5845	NPC472540
Remote Similarity	0.5845	NPC470787
Remote Similarity	0.5837	NPC475607
Remote Similarity	0.5833	NPC72956
Remote Similarity	0.5813	NPC309531
Remote Similarity	0.5813	NPC472102
Remote Similarity	0.5812	NPC77992
Remote Similarity	0.58	NPC295021
Remote Similarity	0.5798	NPC325479
Remote Similarity	0.5792	NPC104345
Remote Similarity	0.5789	NPC475594
Remote Similarity	0.5784	NPC472117
Remote Similarity	0.5784	NPC191863
Remote Similarity	0.5784	NPC88970
Remote Similarity	0.5784	NPC133470
Remote Similarity	0.5784	NPC289776
Remote Similarity	0.5784	NPC472121
Remote Similarity	0.5782	NPC474041
Remote Similarity	0.5779	NPC154602
Remote Similarity	0.5777	NPC214960
Remote Similarity	0.5777	NPC279527
Remote Similarity	0.5756	NPC138293
Remote Similarity	0.5756	NPC113056
Remote Similarity	0.5751	NPC243162
Remote Similarity	0.5749	NPC475248
Remote Similarity	0.5749	NPC63047
Remote Similarity	0.5742	NPC307640
Remote Similarity	0.5742	NPC473743
Remote Similarity	0.5739	NPC471194
Remote Similarity	0.5739	NPC75726
Remote Similarity	0.5739	NPC471193
Remote Similarity	0.5739	NPC110602
Remote Similarity	0.5739	NPC31385
Remote Similarity	0.5736	NPC324445
Remote Similarity	0.5736	NPC264589
Remote Similarity	0.5733	NPC471192
Remote Similarity	0.5722	NPC186284
Remote Similarity	0.5722	NPC316202
Remote Similarity	0.5722	NPC22082
Remote Similarity	0.5721	NPC471132
Remote Similarity	0.5714	NPC53044
Remote Similarity	0.5707	NPC300299
Remote Similarity	0.5681	NPC286994
Remote Similarity	0.5673	NPC469462
Remote Similarity	0.5672	NPC122106
Remote Similarity	0.5672	NPC117032
Remote Similarity	0.567	NPC315051
Remote Similarity	0.5665	NPC172937
Remote Similarity	0.5665	NPC94167
Remote Similarity	0.5663	NPC469537
Remote Similarity	0.566	NPC14849
Remote Similarity	0.5659	NPC225319
Remote Similarity	0.5652	NPC472106
Remote Similarity	0.5648	NPC52262
Remote Similarity	0.5645	NPC474926
Remote Similarity	0.5641	NPC471197
Remote Similarity	0.5641	NPC2823
Remote Similarity	0.564	NPC475097
Remote Similarity	0.5635	NPC472103
Remote Similarity	0.5632	NPC207428
Remote Similarity	0.5631	NPC282339
Remote Similarity	0.5631	NPC472101
Remote Similarity	0.5631	NPC99632
Remote Similarity	0.5631	NPC472120
Remote Similarity	0.5631	NPC476231
Remote Similarity	0.5628	NPC13470
Remote Similarity	0.5619	NPC83214
Remote Similarity	0.5617	NPC471198

Drug Structure

NPD6201 OpenBabel08211709092D 41 46 0 0 1 0 0 0 0 0999 V2000 -0.9692 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1946 2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3553 3.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6768 5.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4971 5.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0339 2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1946 4.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 4.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5159 2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3553 2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 5.2758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4971 4.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0339 3.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 4.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0360 2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 3.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0360 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8732 4.3613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 2.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 1.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 2.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 4.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 0.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 0.1298 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 -3.3573 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 1.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 0.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 3.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 13 2 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 14 4 1 6 0 0 0 14 20 1 0 0 0 0 15 5 1 6 0 0 0 15 22 1 0 0 0 0 16 26 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 1 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 30 1 1 0 0 0 23 31 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 28 37 1 0 0 0 0 28 39 1 0 0 0 0 29 38 1 0 0 0 0 29 40 1 0 0 0 0 31 41 1 0 0 0 0 33 37 2 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 36 38 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	560.12
ALogP	-2.5655
MLogP	2.78
XLogP	3.031
HDA	10
HBD	3
Rotatable Bonds	8
TPSA	162
RO5 Violation	0