NPASS drugs

Drug Information

Drug ID:	NPD8524
Drug Name:	Velpatasvir
Molecular Formula:	C49H54N8O8
Canonical SMILES:	COC[C@H]1C[C@H](N(C1)C(=O)[C@@H](c1ccccc1)N=C(OC)O)c1ncc([nH]1)c1ccc2c(c1)COc1c2cc2ccc3c(c2c1)[nH]c(n3)[C@@H]1CC[C@@H](N1C(=O)[C@H](C(C)C)N=C(OC)O)C
Standard InCHI:	InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
Standard InCHIKey:	FHCUMDQMBHQXKK-CDIODLITSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8524

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	526
0.1-0.2	2781
0.2-0.3	10089
0.3-0.4	8290
0.4-0.5	6454
0.5-0.6	1987
0.6-0.7	718
0.7-0.8	45
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	0.7774	NPC477633
Intermediate Similarity	0.759	NPC478010
Intermediate Similarity	0.759	NPC478009
Intermediate Similarity	0.7491	NPC315467
Intermediate Similarity	0.7472	NPC325976
Intermediate Similarity	0.7401	NPC478006
Intermediate Similarity	0.7321	NPC326363
Intermediate Similarity	0.7321	NPC69843
Intermediate Similarity	0.7273	NPC478011
Intermediate Similarity	0.7273	NPC478012
Intermediate Similarity	0.7247	NPC314176
Intermediate Similarity	0.7243	NPC295452
Intermediate Similarity	0.7243	NPC171393
Intermediate Similarity	0.7206	NPC477066
Intermediate Similarity	0.7194	NPC314882
Intermediate Similarity	0.7179	NPC63109
Intermediate Similarity	0.7179	NPC478081
Intermediate Similarity	0.7168	NPC478080
Intermediate Similarity	0.7159	NPC28945
Intermediate Similarity	0.7138	NPC17437
Intermediate Similarity	0.7117	NPC478082
Intermediate Similarity	0.7117	NPC477067
Intermediate Similarity	0.7116	NPC187145
Intermediate Similarity	0.7116	NPC323244
Intermediate Similarity	0.71	NPC477531
Intermediate Similarity	0.7096	NPC315499
Intermediate Similarity	0.7096	NPC285343
Intermediate Similarity	0.709	NPC252251
Intermediate Similarity	0.7088	NPC314056
Intermediate Similarity	0.7079	NPC24370
Intermediate Similarity	0.7079	NPC319232
Intermediate Similarity	0.7074	NPC328924
Intermediate Similarity	0.7069	NPC477634
Intermediate Similarity	0.7063	NPC209174
Intermediate Similarity	0.7061	NPC133609
Intermediate Similarity	0.7055	NPC473540
Intermediate Similarity	0.704	NPC475666
Intermediate Similarity	0.7038	NPC208284
Intermediate Similarity	0.7036	NPC189079
Intermediate Similarity	0.7036	NPC153400
Intermediate Similarity	0.7019	NPC477533
Intermediate Similarity	0.7015	NPC227908
Intermediate Similarity	0.7014	NPC478013
Intermediate Similarity	0.7007	NPC260909
Intermediate Similarity	0.7004	NPC81939
Remote Similarity	0.6996	NPC295228
Remote Similarity	0.6985	NPC220852
Remote Similarity	0.6984	NPC9482
Remote Similarity	0.6981	NPC308906
Remote Similarity	0.6978	NPC125597
Remote Similarity	0.6974	NPC475253
Remote Similarity	0.6972	NPC74619
Remote Similarity	0.6961	NPC478083
Remote Similarity	0.6945	NPC101350
Remote Similarity	0.6945	NPC30540
Remote Similarity	0.6945	NPC131486
Remote Similarity	0.6929	NPC477532
Remote Similarity	0.6929	NPC60621
Remote Similarity	0.6929	NPC473317
Remote Similarity	0.6928	NPC237901
Remote Similarity	0.6928	NPC195788
Remote Similarity	0.6923	NPC323752
Remote Similarity	0.6909	NPC235685
Remote Similarity	0.6908	NPC242923
Remote Similarity	0.69	NPC191382
Remote Similarity	0.69	NPC56109
Remote Similarity	0.6891	NPC86078
Remote Similarity	0.6886	NPC132329
Remote Similarity	0.6882	NPC208522
Remote Similarity	0.6882	NPC78609
Remote Similarity	0.6868	NPC91868
Remote Similarity	0.6868	NPC170114
Remote Similarity	0.6868	NPC63971
Remote Similarity	0.6866	NPC17305
Remote Similarity	0.6863	NPC157931
Remote Similarity	0.686	NPC77101
Remote Similarity	0.6859	NPC477861
Remote Similarity	0.6844	NPC26543
Remote Similarity	0.6842	NPC305984
Remote Similarity	0.6838	NPC471762
Remote Similarity	0.6838	NPC117980
Remote Similarity	0.6831	NPC244543
Remote Similarity	0.6831	NPC329982
Remote Similarity	0.683	NPC470549
Remote Similarity	0.6824	NPC45048
Remote Similarity	0.6823	NPC41679
Remote Similarity	0.6816	NPC303658
Remote Similarity	0.6815	NPC130570
Remote Similarity	0.6812	NPC473187
Remote Similarity	0.6807	NPC303374
Remote Similarity	0.6801	NPC473185
Remote Similarity	0.6791	NPC213530
Remote Similarity	0.6791	NPC279589
Remote Similarity	0.6791	NPC193267
Remote Similarity	0.6787	NPC116701
Remote Similarity	0.6784	NPC477630
Remote Similarity	0.6784	NPC477635
Remote Similarity	0.6779	NPC238945
Remote Similarity	0.6777	NPC314954
Remote Similarity	0.6775	NPC39370
Remote Similarity	0.6773	NPC107836
Remote Similarity	0.6773	NPC471891
Remote Similarity	0.6771	NPC472846
Remote Similarity	0.6765	NPC202503
Remote Similarity	0.6764	NPC473186
Remote Similarity	0.6764	NPC469554
Remote Similarity	0.6763	NPC11408
Remote Similarity	0.6762	NPC284141
Remote Similarity	0.6762	NPC160898
Remote Similarity	0.6759	NPC152620
Remote Similarity	0.6759	NPC132385
Remote Similarity	0.6755	NPC473180
Remote Similarity	0.6755	NPC294620
Remote Similarity	0.6754	NPC477714
Remote Similarity	0.6754	NPC467439
Remote Similarity	0.6753	NPC122436
Remote Similarity	0.6742	NPC123976
Remote Similarity	0.6742	NPC167860
Remote Similarity	0.6741	NPC280799
Remote Similarity	0.6729	NPC46451
Remote Similarity	0.6727	NPC15801
Remote Similarity	0.6727	NPC184680
Remote Similarity	0.6725	NPC53534
Remote Similarity	0.6716	NPC477715
Remote Similarity	0.6716	NPC12100
Remote Similarity	0.6716	NPC304926
Remote Similarity	0.6716	NPC476041
Remote Similarity	0.6716	NPC155444
Remote Similarity	0.6715	NPC66777
Remote Similarity	0.6715	NPC194740
Remote Similarity	0.6714	NPC81175
Remote Similarity	0.6714	NPC217554
Remote Similarity	0.6713	NPC89549
Remote Similarity	0.6704	NPC478157
Remote Similarity	0.6704	NPC132642
Remote Similarity	0.6703	NPC101543
Remote Similarity	0.6703	NPC470784
Remote Similarity	0.6703	NPC470018
Remote Similarity	0.6703	NPC470785
Remote Similarity	0.6703	NPC49547
Remote Similarity	0.6703	NPC89987
Remote Similarity	0.6692	NPC94157
Remote Similarity	0.6692	NPC471603
Remote Similarity	0.6691	NPC100079
Remote Similarity	0.6691	NPC23614
Remote Similarity	0.669	NPC473312
Remote Similarity	0.669	NPC39092
Remote Similarity	0.6679	NPC310118
Remote Similarity	0.6679	NPC110151
Remote Similarity	0.6679	NPC475816
Remote Similarity	0.6679	NPC199667
Remote Similarity	0.6679	NPC472207
Remote Similarity	0.6679	NPC74575
Remote Similarity	0.6678	NPC469734
Remote Similarity	0.6678	NPC284685
Remote Similarity	0.6667	NPC54744
Remote Similarity	0.6667	NPC6786
Remote Similarity	0.6667	NPC478074
Remote Similarity	0.6667	NPC260434
Remote Similarity	0.6667	NPC282247
Remote Similarity	0.6655	NPC253580
Remote Similarity	0.6655	NPC253675
Remote Similarity	0.6655	NPC311906
Remote Similarity	0.6655	NPC191489
Remote Similarity	0.6654	NPC176538
Remote Similarity	0.6654	NPC320968
Remote Similarity	0.6642	NPC473181
Remote Similarity	0.6642	NPC107077
Remote Similarity	0.6642	NPC201697
Remote Similarity	0.6642	NPC223791
Remote Similarity	0.6642	NPC235076
Remote Similarity	0.6642	NPC162860
Remote Similarity	0.6633	NPC471303
Remote Similarity	0.6632	NPC270515
Remote Similarity	0.663	NPC96321
Remote Similarity	0.6629	NPC75634
Remote Similarity	0.6629	NPC48353
Remote Similarity	0.6629	NPC54420
Remote Similarity	0.6628	NPC232727
Remote Similarity	0.6628	NPC267423
Remote Similarity	0.6621	NPC315634
Remote Similarity	0.6621	NPC88923
Remote Similarity	0.6621	NPC100734
Remote Similarity	0.6619	NPC22481
Remote Similarity	0.6618	NPC6215
Remote Similarity	0.6618	NPC470126
Remote Similarity	0.6618	NPC118559
Remote Similarity	0.6618	NPC257851
Remote Similarity	0.6618	NPC475258
Remote Similarity	0.6618	NPC34580
Remote Similarity	0.6618	NPC124920
Remote Similarity	0.6618	NPC304307
Remote Similarity	0.6617	NPC470020
Remote Similarity	0.6617	NPC152768
Remote Similarity	0.6617	NPC148183
Remote Similarity	0.6617	NPC471304
Remote Similarity	0.6616	NPC285558
Remote Similarity	0.6608	NPC472066
Remote Similarity	0.6608	NPC472067
Remote Similarity	0.6608	NPC477795

Drug Structure

NPD8524 OpenBabel08211713032D 69 77 0 0 1 0 0 0 0 0999 V2000 -1.2485 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5059 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9416 6.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6480 4.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9048 4.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4401 5.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9538 4.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4890 6.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0904 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1178 4.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1731 3.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8117 2.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0686 2.7647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7459 5.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5904 3.4229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7948 5.8133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 3.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0517 5.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6358 7.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0959 4.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9268 2.7842 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 -3.5138 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5869 6.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2596 4.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1006 5.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 2.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4279 8.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7628 2.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 3.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8927 6.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1347 1.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 1.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 8.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 4 62 1 0 0 0 0 5 63 1 0 0 0 0 6 64 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 29 2 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 33 1 0 0 0 0 16 36 1 0 0 0 0 17 38 1 0 0 0 0 18 28 1 0 0 0 0 18 39 1 0 0 0 0 19 31 2 0 0 0 0 19 32 1 0 0 0 0 20 30 2 0 0 0 0 20 35 1 0 0 0 0 21 34 2 0 0 0 0 21 40 1 0 0 0 0 22 37 2 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 62 1 0 0 0 0 25 32 1 0 0 0 0 25 65 1 0 0 0 0 27 3 1 6 0 0 0 27 57 1 0 0 0 0 28 24 1 1 0 0 0 29 42 1 0 0 0 0 30 34 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 33 35 1 0 0 0 0 34 43 1 0 0 0 0 35 40 2 0 0 0 0 36 43 2 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 38 45 1 6 0 0 0 38 57 1 0 0 0 0 39 44 1 1 0 0 0 39 56 1 0 0 0 0 40 65 1 0 0 0 0 41 26 1 1 0 0 0 41 47 1 0 0 0 0 41 54 1 0 0 0 0 42 46 1 6 0 0 0 42 55 1 0 0 0 0 43 53 1 0 0 0 0 44 50 2 0 0 0 0 44 52 1 0 0 0 0 45 51 2 0 0 0 0 45 53 1 0 0 0 0 46 56 1 0 0 0 0 46 58 2 0 0 0 0 47 57 1 0 0 0 0 47 59 2 0 0 0 0 48 54 2 3 0 0 0 48 60 1 0 0 0 0 48 63 1 0 0 0 0 49 55 2 3 0 0 0 49 61 1 0 0 0 0 49 64 1 0 0 0 0 52 66 1 0 0 0 0 53 67 1 0 0 0 0 60 68 1 0 0 0 0 61 69 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB11613
ChEMBL	CHEMBL3545062
IUPHAR/BPS
PharmaGKB
KEGG Drug	D10806
PubChem CID
ChEBI	133009
CAS Number	1377049-84-7

Drug Properties

Molecular Weight	882.41
ALogP	-1.6062
MLogP	5.09
XLogP	7.349
HDA	15
HBD	4
Rotatable Bonds	23
TPSA	200.08
RO5 Violation	3