NPASS drugs

Drug Information

Drug ID:	NPD8316
Drug Name:	Ravidasvir Hydrochloride
Molecular Formula:	C42H50N8O6.2ClH
Canonical SMILES:	COC(=N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc2c(c1)ccc(c2)c1ccc2c(c1)[nH]c(n2)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N=C(OC)O)C(C)C)O.Cl.Cl
Standard InCHI:	InChI=1S/C42H50N8O6.2ClH/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6;;/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);2*1H/t33-,34-,35-,36-;;/m0../s1
Standard InCHIKey:	JYLMWUZJMRNMDA-SPRBZRACSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8316

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	468
0.1-0.2	3699
0.2-0.3	17798
0.3-0.4	5241
0.4-0.5	1691
0.5-0.6	1477
0.6-0.7	488
0.7-0.8	27
0.8-0.85	1
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	0.8009	NPC69843
Intermediate Similarity	0.7378	NPC54981
Intermediate Similarity	0.7293	NPC267811
Intermediate Similarity	0.7293	NPC238945
Intermediate Similarity	0.7284	NPC155444
Intermediate Similarity	0.7277	NPC56109
Intermediate Similarity	0.7277	NPC191382
Intermediate Similarity	0.7244	NPC71238
Intermediate Similarity	0.72	NPC54420
Intermediate Similarity	0.7188	NPC473376
Intermediate Similarity	0.7149	NPC171317
Intermediate Similarity	0.7149	NPC320968
Intermediate Similarity	0.7148	NPC477633
Intermediate Similarity	0.7137	NPC162860
Intermediate Similarity	0.7137	NPC107077
Intermediate Similarity	0.7137	NPC223791
Intermediate Similarity	0.7118	NPC75634
Intermediate Similarity	0.7112	NPC477714
Intermediate Similarity	0.7089	NPC16659
Intermediate Similarity	0.7087	NPC282247
Intermediate Similarity	0.7087	NPC54744
Intermediate Similarity	0.7073	NPC300238
Intermediate Similarity	0.7042	NPC265710
Intermediate Similarity	0.7037	NPC478029
Intermediate Similarity	0.7025	NPC478028
Intermediate Similarity	0.7018	NPC116555
Intermediate Similarity	0.7018	NPC213629
Intermediate Similarity	0.7005	NPC94752
Remote Similarity	0.6996	NPC477715
Remote Similarity	0.6995	NPC473380
Remote Similarity	0.6995	NPC240088
Remote Similarity	0.6983	NPC478157
Remote Similarity	0.6981	NPC317054
Remote Similarity	0.697	NPC110602
Remote Similarity	0.697	NPC75726
Remote Similarity	0.697	NPC31385
Remote Similarity	0.6953	NPC470731
Remote Similarity	0.6953	NPC470732
Remote Similarity	0.692	NPC473640
Remote Similarity	0.6913	NPC478158
Remote Similarity	0.6903	NPC475506
Remote Similarity	0.6901	NPC935
Remote Similarity	0.6901	NPC267078
Remote Similarity	0.6889	NPC100321
Remote Similarity	0.6881	NPC308931
Remote Similarity	0.6881	NPC99939
Remote Similarity	0.6872	NPC155143
Remote Similarity	0.6872	NPC474357
Remote Similarity	0.687	NPC472207
Remote Similarity	0.686	NPC470323
Remote Similarity	0.6836	NPC472846
Remote Similarity	0.682	NPC64216
Remote Similarity	0.6814	NPC293917
Remote Similarity	0.6805	NPC323244
Remote Similarity	0.6794	NPC215584
Remote Similarity	0.6794	NPC44773
Remote Similarity	0.6769	NPC317701
Remote Similarity	0.6765	NPC114209
Remote Similarity	0.6762	NPC470203
Remote Similarity	0.6761	NPC194411
Remote Similarity	0.6759	NPC68354
Remote Similarity	0.6758	NPC228835
Remote Similarity	0.6754	NPC469308
Remote Similarity	0.6744	NPC275305
Remote Similarity	0.6744	NPC37423
Remote Similarity	0.6742	NPC17059
Remote Similarity	0.6736	NPC476491
Remote Similarity	0.6728	NPC215795
Remote Similarity	0.6728	NPC11126
Remote Similarity	0.6728	NPC176199
Remote Similarity	0.6725	NPC193761
Remote Similarity	0.6722	NPC19170
Remote Similarity	0.6714	NPC470204
Remote Similarity	0.6713	NPC280852
Remote Similarity	0.6708	NPC156003
Remote Similarity	0.6707	NPC325976
Remote Similarity	0.6699	NPC216643
Remote Similarity	0.6696	NPC315617
Remote Similarity	0.6696	NPC314058
Remote Similarity	0.6696	NPC316018
Remote Similarity	0.6696	NPC316359
Remote Similarity	0.6696	NPC474389
Remote Similarity	0.6694	NPC89987
Remote Similarity	0.6694	NPC328924
Remote Similarity	0.6681	NPC281049
Remote Similarity	0.6667	NPC318065
Remote Similarity	0.6667	NPC56765
Remote Similarity	0.6667	NPC206819
Remote Similarity	0.6653	NPC475859
Remote Similarity	0.6653	NPC475969
Remote Similarity	0.6653	NPC474877
Remote Similarity	0.664	NPC158055
Remote Similarity	0.6639	NPC297862
Remote Similarity	0.6639	NPC327095
Remote Similarity	0.6639	NPC312942
Remote Similarity	0.6637	NPC195314
Remote Similarity	0.6637	NPC321708
Remote Similarity	0.6622	NPC476527
Remote Similarity	0.6614	NPC171393
Remote Similarity	0.6614	NPC295452
Remote Similarity	0.6612	NPC477175
Remote Similarity	0.6612	NPC40455
Remote Similarity	0.6612	NPC477176
Remote Similarity	0.6612	NPC470729
Remote Similarity	0.6612	NPC470730
Remote Similarity	0.661	NPC471603
Remote Similarity	0.661	NPC153980
Remote Similarity	0.661	NPC6865
Remote Similarity	0.6599	NPC63279
Remote Similarity	0.6593	NPC474180
Remote Similarity	0.6593	NPC188821
Remote Similarity	0.6588	NPC92796
Remote Similarity	0.6588	NPC41257
Remote Similarity	0.6588	NPC135141
Remote Similarity	0.6586	NPC28945
Remote Similarity	0.6585	NPC477177
Remote Similarity	0.6573	NPC90723
Remote Similarity	0.6573	NPC297642
Remote Similarity	0.657	NPC253987
Remote Similarity	0.6569	NPC42483
Remote Similarity	0.6568	NPC72956
Remote Similarity	0.6564	NPC63109
Remote Similarity	0.6559	NPC165743
Remote Similarity	0.6557	NPC122141
Remote Similarity	0.6545	NPC326363
Remote Similarity	0.6544	NPC161861
Remote Similarity	0.6543	NPC476817
Remote Similarity	0.6542	NPC473310
Remote Similarity	0.654	NPC471194
Remote Similarity	0.654	NPC471193
Remote Similarity	0.6538	NPC53947
Remote Similarity	0.6538	NPC477065
Remote Similarity	0.6537	NPC300183
Remote Similarity	0.6531	NPC475258
Remote Similarity	0.653	NPC477634
Remote Similarity	0.653	NPC59269
Remote Similarity	0.6529	NPC474896
Remote Similarity	0.6527	NPC471192
Remote Similarity	0.6522	NPC477109
Remote Similarity	0.6522	NPC477107
Remote Similarity	0.6522	NPC477108
Remote Similarity	0.6513	NPC475602
Remote Similarity	0.6513	NPC31700
Remote Similarity	0.6512	NPC49217
Remote Similarity	0.6509	NPC476073
Remote Similarity	0.6504	NPC476460
Remote Similarity	0.6502	NPC31097
Remote Similarity	0.65	NPC472843
Remote Similarity	0.6495	NPC317105
Remote Similarity	0.649	NPC475338
Remote Similarity	0.649	NPC909
Remote Similarity	0.6486	NPC470205
Remote Similarity	0.6482	NPC17487
Remote Similarity	0.6482	NPC201831
Remote Similarity	0.6481	NPC472845
Remote Similarity	0.6478	NPC265576
Remote Similarity	0.6477	NPC242872
Remote Similarity	0.6477	NPC263117
Remote Similarity	0.6477	NPC125181
Remote Similarity	0.6476	NPC325903
Remote Similarity	0.6475	NPC478006
Remote Similarity	0.6471	NPC91179
Remote Similarity	0.6468	NPC473362
Remote Similarity	0.6468	NPC166492
Remote Similarity	0.6462	NPC286427
Remote Similarity	0.6461	NPC473317
Remote Similarity	0.6461	NPC471506
Remote Similarity	0.646	NPC95783
Remote Similarity	0.6458	NPC472027
Remote Similarity	0.6457	NPC165495
Remote Similarity	0.6454	NPC285343
Remote Similarity	0.645	NPC153123
Remote Similarity	0.645	NPC220797
Remote Similarity	0.645	NPC201266
Remote Similarity	0.645	NPC475914
Remote Similarity	0.645	NPC474318
Remote Similarity	0.645	NPC268744
Remote Similarity	0.6449	NPC125597
Remote Similarity	0.6448	NPC314882
Remote Similarity	0.6447	NPC326422
Remote Similarity	0.6447	NPC304203
Remote Similarity	0.6444	NPC473757
Remote Similarity	0.6441	NPC314957
Remote Similarity	0.6438	NPC476874
Remote Similarity	0.6438	NPC469938
Remote Similarity	0.6435	NPC229332
Remote Similarity	0.6432	NPC210123
Remote Similarity	0.6432	NPC473763
Remote Similarity	0.6432	NPC117244
Remote Similarity	0.6429	NPC15102
Remote Similarity	0.6429	NPC280290
Remote Similarity	0.6429	NPC478010
Remote Similarity	0.6429	NPC478009
Remote Similarity	0.6425	NPC213468
Remote Similarity	0.6422	NPC77241
Remote Similarity	0.6422	NPC13456
Remote Similarity	0.6422	NPC166209
Remote Similarity	0.6422	NPC269203
Remote Similarity	0.642	NPC272174
Remote Similarity	0.6419	NPC294693

Drug Structure

NPD8316 OpenBabel08211713012D 62 66 0 0 1 0 0 0 0 0999 V2000 1.6590 -3.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -5.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7111 -12.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3510 -10.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0712 -14.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6548 -8.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 -2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7037 -8.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1130 -8.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2470 -8.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1130 -5.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2470 -5.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8451 -9.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7111 -10.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6548 -9.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9790 -7.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3810 -6.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7111 -8.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 -5.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0420 -11.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1130 -6.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9790 -8.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2470 -7.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8451 -8.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3810 -5.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5771 -9.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5771 -8.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5149 -5.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -3.2822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1160 -9.3982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3532 -3.4344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0638 -11.9014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4323 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3947 -11.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4240 -13.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -5.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5282 -10.2072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5282 -8.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 -4.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -2.4563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7548 -12.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -3.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7037 -10.2072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -4.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4166 -11.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1149 -14.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4021 -13.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 0.6540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 20.0712 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8372 -7.6381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1535 -3.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1368 -14.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 26 2 0 0 0 0 12 27 2 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 29 2 0 0 0 0 21 28 2 0 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 22 43 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 33 37 1 1 0 0 0 33 49 1 0 0 0 0 34 38 1 6 0 0 0 34 50 1 0 0 0 0 35 23 1 6 0 0 0 35 39 1 0 0 0 0 35 47 1 0 0 0 0 36 24 1 6 0 0 0 36 40 1 0 0 0 0 36 48 1 0 0 0 0 37 43 2 0 0 0 0 37 46 1 0 0 0 0 38 44 2 0 0 0 0 38 45 1 0 0 0 0 39 49 1 0 0 0 0 39 51 2 0 0 0 0 40 50 1 0 0 0 0 40 52 2 0 0 0 0 41 47 2 3 0 0 0 41 53 1 0 0 0 0 41 55 1 0 0 0 0 42 48 2 3 0 0 0 42 54 1 0 0 0 0 42 56 1 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 53 61 1 0 0 0 0 54 62 1 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	762.39
ALogP	-1.3654
MLogP	4.54
XLogP	7.606
HDA	14
HBD	4
Rotatable Bonds	22
TPSA	181.62
RO5 Violation	3