NPASS drugs

Drug Information

Drug ID:	NPD8484
Drug Name:	Samatasvir
Molecular Formula:	C47H48N8O6S2
Canonical SMILES:	COC(=N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)cc(cc2)c1csc2c1scc2c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N=C(OC)O)C(C)C)O
Standard InCHI:	InChI=1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1
Standard InCHIKey:	ATOLIHZIXHZSBA-BTSKBWHGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8484

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	518
0.1-0.2	5046
0.2-0.3	18752
0.3-0.4	3267
0.4-0.5	1862
0.5-0.6	1215
0.6-0.7	222
0.7-0.8	8
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	0.7429	NPC69843
Intermediate Similarity	0.7154	NPC478029
Intermediate Similarity	0.7143	NPC478028
Intermediate Similarity	0.7065	NPC477633
Intermediate Similarity	0.7049	NPC267811
Intermediate Similarity	0.7025	NPC75726
Intermediate Similarity	0.7025	NPC31385
Intermediate Similarity	0.7025	NPC110602
Remote Similarity	0.692	NPC19170
Remote Similarity	0.6911	NPC238945
Remote Similarity	0.6891	NPC469308
Remote Similarity	0.687	NPC470731
Remote Similarity	0.687	NPC470732
Remote Similarity	0.6838	NPC297862
Remote Similarity	0.6818	NPC54420
Remote Similarity	0.6805	NPC473376
Remote Similarity	0.6797	NPC63279
Remote Similarity	0.6794	NPC477418
Remote Similarity	0.6794	NPC477420
Remote Similarity	0.679	NPC116555
Remote Similarity	0.6776	NPC54981
Remote Similarity	0.6773	NPC253987
Remote Similarity	0.677	NPC297642
Remote Similarity	0.6762	NPC162860
Remote Similarity	0.6721	NPC54744
Remote Similarity	0.6706	NPC56109
Remote Similarity	0.6706	NPC191382
Remote Similarity	0.6693	NPC267078
Remote Similarity	0.6693	NPC935
Remote Similarity	0.668	NPC75634
Remote Similarity	0.6667	NPC474357
Remote Similarity	0.6654	NPC478030
Remote Similarity	0.6653	NPC71238
Remote Similarity	0.664	NPC320968
Remote Similarity	0.6639	NPC294693
Remote Similarity	0.6628	NPC165743
Remote Similarity	0.6627	NPC478157
Remote Similarity	0.6626	NPC107077
Remote Similarity	0.6626	NPC223791
Remote Similarity	0.6625	NPC171317
Remote Similarity	0.6614	NPC477714
Remote Similarity	0.6589	NPC474877
Remote Similarity	0.6589	NPC470323
Remote Similarity	0.6589	NPC475969
Remote Similarity	0.6589	NPC475859
Remote Similarity	0.6586	NPC282247
Remote Similarity	0.6581	NPC99939
Remote Similarity	0.6581	NPC308931
Remote Similarity	0.6575	NPC312942
Remote Similarity	0.6575	NPC155444
Remote Similarity	0.6575	NPC327095
Remote Similarity	0.6559	NPC478158
Remote Similarity	0.6557	NPC317701
Remote Similarity	0.655	NPC470729
Remote Similarity	0.655	NPC470730
Remote Similarity	0.655	NPC477176
Remote Similarity	0.655	NPC477175
Remote Similarity	0.6549	NPC40455
Remote Similarity	0.6525	NPC477177
Remote Similarity	0.6508	NPC477715
Remote Similarity	0.6486	NPC242872
Remote Similarity	0.6486	NPC263117
Remote Similarity	0.6486	NPC125181
Remote Similarity	0.6484	NPC476817
Remote Similarity	0.6483	NPC94752
Remote Similarity	0.6481	NPC153400
Remote Similarity	0.6481	NPC16659
Remote Similarity	0.6477	NPC477634
Remote Similarity	0.6473	NPC323244
Remote Similarity	0.6438	NPC265710
Remote Similarity	0.6429	NPC39092
Remote Similarity	0.6429	NPC213629
Remote Similarity	0.6426	NPC314056
Remote Similarity	0.6398	NPC228835
Remote Similarity	0.6395	NPC240088
Remote Similarity	0.6395	NPC473380
Remote Similarity	0.6388	NPC325976
Remote Similarity	0.6387	NPC63109
Remote Similarity	0.6387	NPC17059
Remote Similarity	0.6379	NPC317054
Remote Similarity	0.6374	NPC328924
Remote Similarity	0.6374	NPC89987
Remote Similarity	0.6368	NPC11126
Remote Similarity	0.6357	NPC478013
Remote Similarity	0.6357	NPC64216
Remote Similarity	0.6353	NPC281049
Remote Similarity	0.6353	NPC472207
Remote Similarity	0.6352	NPC474389
Remote Similarity	0.6352	NPC473640
Remote Similarity	0.6349	NPC153980
Remote Similarity	0.6349	NPC6865
Remote Similarity	0.6341	NPC41982
Remote Similarity	0.6341	NPC475506
Remote Similarity	0.6341	NPC472846
Remote Similarity	0.6331	NPC314930
Remote Similarity	0.6331	NPC214827
Remote Similarity	0.6327	NPC100321
Remote Similarity	0.6325	NPC321939
Remote Similarity	0.6316	NPC182507
Remote Similarity	0.6316	NPC155143
Remote Similarity	0.631	NPC72956
Remote Similarity	0.6306	NPC295452
Remote Similarity	0.6306	NPC171393
Remote Similarity	0.63	NPC300238
Remote Similarity	0.6292	NPC321708
Remote Similarity	0.6285	NPC471194
Remote Similarity	0.6285	NPC471193
Remote Similarity	0.6284	NPC476491
Remote Similarity	0.6282	NPC315715
Remote Similarity	0.628	NPC323927
Remote Similarity	0.6275	NPC471192
Remote Similarity	0.6268	NPC478011
Remote Similarity	0.6268	NPC478012
Remote Similarity	0.6266	NPC314557
Remote Similarity	0.626	NPC293917
Remote Similarity	0.626	NPC156003
Remote Similarity	0.6255	NPC475024
Remote Similarity	0.6255	NPC326422
Remote Similarity	0.625	NPC173344
Remote Similarity	0.6246	NPC314176
Remote Similarity	0.624	NPC476460
Remote Similarity	0.6236	NPC326363
Remote Similarity	0.6226	NPC149014
Remote Similarity	0.6222	NPC477107
Remote Similarity	0.6222	NPC477108
Remote Similarity	0.6222	NPC477109
Remote Similarity	0.6217	NPC28945
Remote Similarity	0.6216	NPC474896
Remote Similarity	0.6213	NPC280852
Remote Similarity	0.6208	NPC476527
Remote Similarity	0.6197	NPC161861
Remote Similarity	0.6194	NPC268744
Remote Similarity	0.6194	NPC474318
Remote Similarity	0.6194	NPC201266
Remote Similarity	0.6194	NPC475914
Remote Similarity	0.6194	NPC313421
Remote Similarity	0.6194	NPC153123
Remote Similarity	0.6194	NPC220797
Remote Similarity	0.6192	NPC31097
Remote Similarity	0.6189	NPC304203
Remote Similarity	0.6187	NPC150447
Remote Similarity	0.6187	NPC478006
Remote Similarity	0.6187	NPC79386
Remote Similarity	0.6185	NPC193761
Remote Similarity	0.6185	NPC17487
Remote Similarity	0.6185	NPC201831
Remote Similarity	0.6184	NPC216643
Remote Similarity	0.6179	NPC272483
Remote Similarity	0.6178	NPC77022
Remote Similarity	0.6174	NPC470203
Remote Similarity	0.6169	NPC166209
Remote Similarity	0.6169	NPC77241
Remote Similarity	0.6169	NPC13456
Remote Similarity	0.6169	NPC269203
Remote Similarity	0.6168	NPC477630
Remote Similarity	0.6168	NPC477635
Remote Similarity	0.6161	NPC114209
Remote Similarity	0.6159	NPC314882
Remote Similarity	0.6157	NPC285343
Remote Similarity	0.6154	NPC216221
Remote Similarity	0.6151	NPC477065
Remote Similarity	0.6148	NPC147983
Remote Similarity	0.6148	NPC177996
Remote Similarity	0.6134	NPC91179
Remote Similarity	0.613	NPC470204
Remote Similarity	0.6129	NPC74619
Remote Similarity	0.612	NPC476073
Remote Similarity	0.612	NPC476874
Remote Similarity	0.6115	NPC272174
Remote Similarity	0.6111	NPC91895
Remote Similarity	0.6107	NPC473763
Remote Similarity	0.6107	NPC117244
Remote Similarity	0.61	NPC473310
Remote Similarity	0.61	NPC476341
Remote Similarity	0.61	NPC49051
Remote Similarity	0.6098	NPC475258
Remote Similarity	0.6098	NPC77101
Remote Similarity	0.6094	NPC473218
Remote Similarity	0.6094	NPC471603
Remote Similarity	0.6094	NPC470702
Remote Similarity	0.6083	NPC270834
Remote Similarity	0.6083	NPC470205
Remote Similarity	0.608	NPC300183
Remote Similarity	0.6074	NPC141612
Remote Similarity	0.6074	NPC17273
Remote Similarity	0.6074	NPC135601
Remote Similarity	0.607	NPC470703
Remote Similarity	0.6066	NPC324091
Remote Similarity	0.6064	NPC74413
Remote Similarity	0.6063	NPC66699
Remote Similarity	0.6061	NPC475338
Remote Similarity	0.6061	NPC319232
Remote Similarity	0.6061	NPC909
Remote Similarity	0.6061	NPC24370
Remote Similarity	0.6058	NPC21429
Remote Similarity	0.6057	NPC188821
Remote Similarity	0.6057	NPC474180
Remote Similarity	0.6054	NPC474195
Remote Similarity	0.6048	NPC227582
Remote Similarity	0.6045	NPC220852

Drug Structure

NPD8484 OpenBabel08211713032D 67 75 0 0 1 0 0 0 0 0999 V2000 8.1442 0.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 -10.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1175 3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1323 -1.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1542 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8378 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4850 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7722 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8867 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4255 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 -0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 1.3090 0.0000 C 0 0 0 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 -0.0000 2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7941 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8867 -0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5365 0.1066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6090 1.8005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1249 0.8802 0.0000 C 0 0 2 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0777 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1468 0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7648 2.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0777 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 1.6011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 0.1998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8169 2.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4339 1.8313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8378 -0.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 0.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 2.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4776 1.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 3.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0738 3.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 4.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7867 2.3665 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 -0.9511 2.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 -1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 3.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4047 4.2686 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 3 60 1 0 0 0 0 4 61 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 29 2 0 0 0 0 11 29 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 27 2 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 33 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 30 2 0 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 23 48 1 0 0 0 0 24 31 2 0 0 0 0 24 62 1 0 0 0 0 25 32 2 0 0 0 0 25 63 1 0 0 0 0 27 31 1 0 0 0 0 28 35 1 0 0 0 0 29 39 1 0 0 0 0 30 32 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 33 34 2 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 36 42 1 6 0 0 0 36 54 1 0 0 0 0 37 43 1 1 0 0 0 37 55 1 0 0 0 0 38 26 1 1 0 0 0 38 44 1 0 0 0 0 38 52 1 0 0 0 0 39 45 1 1 0 0 0 39 53 1 0 0 0 0 40 41 2 0 0 0 0 40 63 1 0 0 0 0 41 62 1 0 0 0 0 42 48 2 0 0 0 0 42 51 1 0 0 0 0 43 49 2 0 0 0 0 43 50 1 0 0 0 0 44 55 1 0 0 0 0 44 56 2 0 0 0 0 45 54 1 0 0 0 0 45 57 2 0 0 0 0 46 52 2 3 0 0 0 46 58 1 0 0 0 0 46 60 1 0 0 0 0 47 53 2 3 0 0 0 47 59 1 0 0 0 0 47 61 1 0 0 0 0 50 64 1 0 0 0 0 51 65 1 0 0 0 0 58 66 1 0 0 0 0 59 67 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000257
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	884.31
ALogP	-0.7571
MLogP	4.87
XLogP	8.991
HDA	14
HBD	4
Rotatable Bonds	21
TPSA	238.1
RO5 Violation	3