NPASS drugs

Drug Information

Drug ID:	NPD8247
Drug Name:	Paritaprevir
Molecular Formula:	C40H43N7O7S
Canonical SMILES:	Cc1ncc(nc1)C(=N[C@H]1CCCCC/C=C[C@H]2[C@](N=C([C@H]3N(C1=O)C[C@@H](C3)Oc1nc3ccccc3c3c1cccc3)O)(C2)C(=NS(=O)(=O)C1CC1)O)O
Standard InCHI:	InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1
Standard InCHIKey:	UAUIUKWPKRJZJV-QPLHLKROSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8247

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	366
0.1-0.2	1868
0.2-0.3	10204
0.3-0.4	7373
0.4-0.5	7710
0.5-0.6	2165
0.6-0.7	1114
0.7-0.8	90
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	0.7692	NPC75179
Intermediate Similarity	0.7552	NPC319232
Intermediate Similarity	0.7552	NPC24370
Intermediate Similarity	0.7439	NPC323752
Intermediate Similarity	0.7354	NPC472435
Intermediate Similarity	0.7336	NPC472436
Intermediate Similarity	0.7331	NPC99891
Intermediate Similarity	0.7319	NPC287208
Intermediate Similarity	0.7317	NPC326363
Intermediate Similarity	0.7312	NPC472434
Intermediate Similarity	0.7306	NPC186351
Intermediate Similarity	0.7303	NPC314176
Intermediate Similarity	0.7298	NPC141053
Intermediate Similarity	0.7276	NPC314954
Intermediate Similarity	0.7269	NPC325976
Intermediate Similarity	0.7266	NPC478011
Intermediate Similarity	0.7266	NPC478012
Intermediate Similarity	0.7251	NPC474183
Intermediate Similarity	0.7245	NPC478013
Intermediate Similarity	0.724	NPC295228
Intermediate Similarity	0.7237	NPC313587
Intermediate Similarity	0.7237	NPC315893
Intermediate Similarity	0.7237	NPC316110
Intermediate Similarity	0.7235	NPC315467
Intermediate Similarity	0.7231	NPC313804
Intermediate Similarity	0.7231	NPC315804
Intermediate Similarity	0.7231	NPC213530
Intermediate Similarity	0.7231	NPC193267
Intermediate Similarity	0.7229	NPC239954
Intermediate Similarity	0.7215	NPC174672
Intermediate Similarity	0.7215	NPC174758
Intermediate Similarity	0.7211	NPC285343
Intermediate Similarity	0.7205	NPC198673
Intermediate Similarity	0.7193	NPC473763
Intermediate Similarity	0.7193	NPC117244
Intermediate Similarity	0.7189	NPC469554
Intermediate Similarity	0.7173	NPC82548
Intermediate Similarity	0.716	NPC220852
Intermediate Similarity	0.716	NPC329631
Intermediate Similarity	0.7155	NPC168911
Intermediate Similarity	0.7155	NPC212213
Intermediate Similarity	0.7143	NPC184680
Intermediate Similarity	0.7143	NPC478009
Intermediate Similarity	0.7143	NPC478010
Intermediate Similarity	0.7137	NPC478157
Intermediate Similarity	0.7132	NPC314056
Intermediate Similarity	0.7125	NPC264176
Intermediate Similarity	0.7124	NPC313421
Intermediate Similarity	0.7115	NPC470785
Intermediate Similarity	0.7115	NPC470784
Intermediate Similarity	0.7113	NPC167860
Intermediate Similarity	0.7113	NPC123976
Intermediate Similarity	0.7112	NPC267928
Intermediate Similarity	0.7102	NPC60621
Intermediate Similarity	0.7101	NPC475024
Intermediate Similarity	0.7094	NPC152620
Intermediate Similarity	0.7089	NPC238457
Intermediate Similarity	0.7089	NPC472111
Intermediate Similarity	0.7077	NPC153400
Intermediate Similarity	0.7076	NPC475774
Intermediate Similarity	0.7072	NPC478006
Intermediate Similarity	0.7071	NPC469589
Intermediate Similarity	0.7066	NPC26543
Intermediate Similarity	0.7054	NPC472098
Intermediate Similarity	0.7052	NPC101543
Intermediate Similarity	0.7049	NPC281049
Intermediate Similarity	0.7047	NPC41679
Intermediate Similarity	0.7046	NPC47059
Intermediate Similarity	0.7046	NPC118832
Intermediate Similarity	0.7046	NPC165349
Intermediate Similarity	0.7046	NPC329708
Intermediate Similarity	0.7046	NPC264166
Intermediate Similarity	0.7046	NPC274291
Intermediate Similarity	0.7042	NPC5145
Intermediate Similarity	0.704	NPC95240
Intermediate Similarity	0.7037	NPC274982
Intermediate Similarity	0.7034	NPC258048
Intermediate Similarity	0.7031	NPC473312
Intermediate Similarity	0.7028	NPC304307
Intermediate Similarity	0.7028	NPC118559
Intermediate Similarity	0.7028	NPC34580
Intermediate Similarity	0.7028	NPC124920
Intermediate Similarity	0.7025	NPC317752
Intermediate Similarity	0.7025	NPC476287
Intermediate Similarity	0.7016	NPC473449
Intermediate Similarity	0.7012	NPC260434
Intermediate Similarity	0.7008	NPC305984
Intermediate Similarity	0.7008	NPC28945
Intermediate Similarity	0.7	NPC478158
Intermediate Similarity	0.7	NPC100547
Remote Similarity	0.6996	NPC53534
Remote Similarity	0.6988	NPC471891
Remote Similarity	0.6985	NPC314882
Remote Similarity	0.6984	NPC321592
Remote Similarity	0.6984	NPC54803
Remote Similarity	0.6984	NPC165743
Remote Similarity	0.6983	NPC31385
Remote Similarity	0.6983	NPC318299
Remote Similarity	0.6983	NPC110602
Remote Similarity	0.6983	NPC75726
Remote Similarity	0.698	NPC303658
Remote Similarity	0.6975	NPC214827
Remote Similarity	0.6975	NPC314930
Remote Similarity	0.6972	NPC322135
Remote Similarity	0.6972	NPC223409
Remote Similarity	0.6971	NPC290689
Remote Similarity	0.696	NPC261251
Remote Similarity	0.696	NPC476491
Remote Similarity	0.696	NPC475258
Remote Similarity	0.6957	NPC323198
Remote Similarity	0.6949	NPC19872
Remote Similarity	0.6946	NPC317373
Remote Similarity	0.6944	NPC475969
Remote Similarity	0.6944	NPC14288
Remote Similarity	0.6944	NPC475859
Remote Similarity	0.6933	NPC53144
Remote Similarity	0.6933	NPC200836
Remote Similarity	0.6933	NPC245816
Remote Similarity	0.6933	NPC476138
Remote Similarity	0.6932	NPC33949
Remote Similarity	0.6926	NPC81175
Remote Similarity	0.6923	NPC472099
Remote Similarity	0.6923	NPC128115
Remote Similarity	0.6923	NPC161801
Remote Similarity	0.692	NPC214142
Remote Similarity	0.6917	NPC477516
Remote Similarity	0.6914	NPC101350
Remote Similarity	0.6914	NPC26679
Remote Similarity	0.6911	NPC473310
Remote Similarity	0.6908	NPC122436
Remote Similarity	0.6908	NPC133609
Remote Similarity	0.6905	NPC470730
Remote Similarity	0.6905	NPC477175
Remote Similarity	0.6904	NPC470500
Remote Similarity	0.6904	NPC327592
Remote Similarity	0.6902	NPC477549
Remote Similarity	0.6898	NPC148183
Remote Similarity	0.6898	NPC152768
Remote Similarity	0.6898	NPC8022
Remote Similarity	0.6898	NPC470799
Remote Similarity	0.6897	NPC63971
Remote Similarity	0.6897	NPC91868
Remote Similarity	0.6895	NPC310118
Remote Similarity	0.6892	NPC110151
Remote Similarity	0.6891	NPC57398
Remote Similarity	0.6891	NPC211813
Remote Similarity	0.689	NPC284888
Remote Similarity	0.6885	NPC221100
Remote Similarity	0.6885	NPC234078
Remote Similarity	0.6882	NPC189079
Remote Similarity	0.6875	NPC235685
Remote Similarity	0.6875	NPC184225
Remote Similarity	0.687	NPC476041
Remote Similarity	0.687	NPC304926
Remote Similarity	0.6867	NPC253987
Remote Similarity	0.6867	NPC216612
Remote Similarity	0.6865	NPC191382
Remote Similarity	0.6865	NPC56109
Remote Similarity	0.6863	NPC245055
Remote Similarity	0.6863	NPC33064
Remote Similarity	0.686	NPC162860
Remote Similarity	0.6853	NPC909
Remote Similarity	0.6853	NPC475338
Remote Similarity	0.6849	NPC232727
Remote Similarity	0.6848	NPC478029
Remote Similarity	0.6846	NPC316403
Remote Similarity	0.6844	NPC202605
Remote Similarity	0.6844	NPC118940
Remote Similarity	0.6844	NPC75634
Remote Similarity	0.6844	NPC112206
Remote Similarity	0.6842	NPC314270
Remote Similarity	0.6842	NPC219963
Remote Similarity	0.684	NPC322482
Remote Similarity	0.6833	NPC472259
Remote Similarity	0.6833	NPC285558
Remote Similarity	0.6833	NPC475070
Remote Similarity	0.6825	NPC321939
Remote Similarity	0.6825	NPC6215
Remote Similarity	0.6824	NPC255800
Remote Similarity	0.6824	NPC96584
Remote Similarity	0.682	NPC182507
Remote Similarity	0.6816	NPC471080
Remote Similarity	0.6816	NPC469592
Remote Similarity	0.6813	NPC21638
Remote Similarity	0.6811	NPC476451
Remote Similarity	0.6811	NPC201508
Remote Similarity	0.6807	NPC176538
Remote Similarity	0.68	NPC155444
Remote Similarity	0.6798	NPC194740
Remote Similarity	0.6793	NPC474916
Remote Similarity	0.679	NPC185782
Remote Similarity	0.6789	NPC477979
Remote Similarity	0.6787	NPC323969
Remote Similarity	0.6786	NPC477633
Remote Similarity	0.6784	NPC196718
Remote Similarity	0.6784	NPC102593
Remote Similarity	0.6783	NPC82472
Remote Similarity	0.6782	NPC208522
Remote Similarity	0.6777	NPC54420
Remote Similarity	0.6774	NPC469594

Drug Structure

NPD8247 OpenBabel08211713002D 58 65 0 0 1 0 0 0 0 0999 V2000 4.2046 -2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3827 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5391 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 2.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4491 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7620 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 -3.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -1.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 2.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4069 -1.0372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6720 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9612 0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -2.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4038 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -0.0190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4703 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -1.6596 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 -0.8660 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4939 -1.9306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -3.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -3.0057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 -1.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 1.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -4.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 1.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -2.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 -1.3956 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 1.0910 -5.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 2.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 25 1 0 0 0 0 12 28 2 0 0 0 0 13 29 2 0 0 0 0 14 30 2 0 0 0 0 15 31 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 33 1 0 0 0 0 22 41 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 41 1 0 0 0 0 25 40 1 1 0 0 0 26 54 1 6 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 37 1 0 0 0 0 31 44 1 0 0 0 0 32 38 1 0 0 0 0 32 43 1 6 0 0 0 33 35 1 0 0 0 0 33 42 2 0 0 0 0 34 19 1 1 0 0 0 34 36 1 0 0 0 0 34 47 1 0 0 0 0 35 43 2 3 0 0 0 35 48 1 0 0 0 0 36 45 2 3 0 0 0 36 49 1 0 0 0 0 37 44 2 0 0 0 0 37 54 1 0 0 0 0 38 47 1 0 0 0 0 38 50 2 0 0 0 0 39 46 2 3 0 0 0 39 51 1 0 0 0 0 40 39 1 1 0 0 0 40 45 1 0 0 0 0 46 55 1 0 0 0 0 48 56 1 0 0 0 0 49 57 1 0 0 0 0 51 58 1 0 0 0 0 52 55 2 0 0 0 0 53 55 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	765.29
ALogP	-3.8902
MLogP	4.21
XLogP	6.551
HDA	13
HBD	3
Rotatable Bonds	11
TPSA	208.5
RO5 Violation	2