NPASS drugs

Drug Information

Drug ID:	NPD7842
Drug Name:	Valomaciclovir Stearate
Molecular Formula:	C33H58N6O5
Canonical SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](Cn1cnc2c1[nH]c(=N)nc2O)CCOC(=O)[C@H](C(C)C)N
Standard InCHI:	InChI=1S/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1
Standard InCHIKey:	ACBSZTQIFTYFGH-IAPPQJPRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7842

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	142
0.1-0.2	4098
0.2-0.3	21104
0.3-0.4	4168
0.4-0.5	1147
0.5-0.6	161
0.6-0.7	67
0.7-0.8	3
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	0.7237	NPC61198
Intermediate Similarity	0.7171	NPC262926
Intermediate Similarity	0.716	NPC290959
Remote Similarity	0.6993	NPC319221
Remote Similarity	0.6937	NPC232408
Remote Similarity	0.6937	NPC64705
Remote Similarity	0.6928	NPC324009
Remote Similarity	0.6918	NPC327579
Remote Similarity	0.6918	NPC251233
Remote Similarity	0.6918	NPC211820
Remote Similarity	0.6899	NPC186619
Remote Similarity	0.6875	NPC317746
Remote Similarity	0.6875	NPC177169
Remote Similarity	0.6875	NPC274384
Remote Similarity	0.6875	NPC89147
Remote Similarity	0.6813	NPC318590
Remote Similarity	0.6795	NPC320818
Remote Similarity	0.6722	NPC24589
Remote Similarity	0.6705	NPC313897
Remote Similarity	0.669	NPC313547
Remote Similarity	0.6687	NPC473646
Remote Similarity	0.6621	NPC41958
Remote Similarity	0.6612	NPC282458
Remote Similarity	0.6612	NPC78941
Remote Similarity	0.6604	NPC30326
Remote Similarity	0.6552	NPC325906
Remote Similarity	0.6549	NPC119133
Remote Similarity	0.6543	NPC74306
Remote Similarity	0.6543	NPC315642
Remote Similarity	0.6525	NPC59314
Remote Similarity	0.6494	NPC324484
Remote Similarity	0.6474	NPC14590
Remote Similarity	0.646	NPC210947
Remote Similarity	0.6392	NPC157821
Remote Similarity	0.6391	NPC321052
Remote Similarity	0.634	NPC5802
Remote Similarity	0.6335	NPC470141
Remote Similarity	0.6312	NPC293163
Remote Similarity	0.6296	NPC313504
Remote Similarity	0.6294	NPC10466
Remote Similarity	0.6289	NPC276373
Remote Similarity	0.6258	NPC470139
Remote Similarity	0.6257	NPC313514
Remote Similarity	0.6243	NPC239737
Remote Similarity	0.622	NPC185903
Remote Similarity	0.622	NPC286696
Remote Similarity	0.6211	NPC126634
Remote Similarity	0.619	NPC309832
Remote Similarity	0.6173	NPC470140
Remote Similarity	0.6159	NPC129756
Remote Similarity	0.6131	NPC189068
Remote Similarity	0.6121	NPC317821
Remote Similarity	0.6114	NPC195140
Remote Similarity	0.6098	NPC33996
Remote Similarity	0.6095	NPC219313
Remote Similarity	0.6082	NPC326694
Remote Similarity	0.6076	NPC144223
Remote Similarity	0.6071	NPC107374
Remote Similarity	0.6071	NPC21448
Remote Similarity	0.6071	NPC156461
Remote Similarity	0.6062	NPC246193
Remote Similarity	0.6051	NPC180493
Remote Similarity	0.6048	NPC8590
Remote Similarity	0.6037	NPC18223
Remote Similarity	0.6037	NPC237812
Remote Similarity	0.6036	NPC164665
Remote Similarity	0.6036	NPC327477
Remote Similarity	0.6033	NPC164845
Remote Similarity	0.6025	NPC470138
Remote Similarity	0.6	NPC269827
Remote Similarity	0.5988	NPC150853
Remote Similarity	0.5987	NPC63433
Remote Similarity	0.5966	NPC93365
Remote Similarity	0.5952	NPC229974
Remote Similarity	0.5944	NPC320256
Remote Similarity	0.5943	NPC60537
Remote Similarity	0.5926	NPC235501
Remote Similarity	0.5926	NPC25465
Remote Similarity	0.592	NPC328479
Remote Similarity	0.5886	NPC109322
Remote Similarity	0.5876	NPC311197
Remote Similarity	0.5876	NPC54320
Remote Similarity	0.5876	NPC313754
Remote Similarity	0.5865	NPC238945
Remote Similarity	0.5862	NPC185991
Remote Similarity	0.5862	NPC85689
Remote Similarity	0.5862	NPC211025
Remote Similarity	0.586	NPC189261
Remote Similarity	0.586	NPC470142
Remote Similarity	0.5852	NPC174802
Remote Similarity	0.5849	NPC15566
Remote Similarity	0.5838	NPC136349
Remote Similarity	0.5833	NPC161659
Remote Similarity	0.5833	NPC209525
Remote Similarity	0.5829	NPC321814
Remote Similarity	0.5829	NPC472816
Remote Similarity	0.5819	NPC52238
Remote Similarity	0.5812	NPC477118
Remote Similarity	0.5806	NPC278549
Remote Similarity	0.5795	NPC130586
Remote Similarity	0.5795	NPC302778
Remote Similarity	0.5795	NPC164952
Remote Similarity	0.5795	NPC212551
Remote Similarity	0.5793	NPC57279
Remote Similarity	0.5789	NPC174020
Remote Similarity	0.5787	NPC226245
Remote Similarity	0.5781	NPC477120
Remote Similarity	0.5765	NPC314152
Remote Similarity	0.5763	NPC472834
Remote Similarity	0.5751	NPC144474
Remote Similarity	0.5751	NPC527
Remote Similarity	0.5751	NPC133782
Remote Similarity	0.574	NPC226184
Remote Similarity	0.574	NPC167285
Remote Similarity	0.574	NPC76544
Remote Similarity	0.5734	NPC328924
Remote Similarity	0.573	NPC224076
Remote Similarity	0.573	NPC472833
Remote Similarity	0.5724	NPC47936
Remote Similarity	0.5721	NPC54537
Remote Similarity	0.5714	NPC323091
Remote Similarity	0.5714	NPC472790
Remote Similarity	0.5705	NPC240084
Remote Similarity	0.5698	NPC316618
Remote Similarity	0.5694	NPC323244
Remote Similarity	0.569	NPC121222
Remote Similarity	0.5682	NPC161224
Remote Similarity	0.5652	NPC261595
Remote Similarity	0.565	NPC207633
Remote Similarity	0.5648	NPC101676
Remote Similarity	0.5635	NPC18308
Remote Similarity	0.5635	NPC472832
Remote Similarity	0.5622	NPC321458
Remote Similarity	0.5622	NPC324033

Drug Structure

NPD7842 OpenBabel08211712032D 49 50 0 0 1 0 0 0 0 0999 V2000 13.9075 -13.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 -4.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 -6.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5766 -12.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2676 -11.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2894 -11.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9804 -10.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0023 -10.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6933 -9.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7151 -9.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4061 -8.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4279 -8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 -7.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1408 -6.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8318 -5.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8536 -5.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5446 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 -3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -2.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -3.0032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2793 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -5.0247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 -4.0737 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 -1.3317 -5.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 -2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -3.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 -3.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -4.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -6.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 36 2 0 0 0 0 24 39 1 0 0 0 0 26 20 1 6 0 0 0 27 40 2 0 0 0 0 27 44 1 0 0 0 0 28 25 1 6 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 30 39 1 0 0 0 0 31 38 2 0 0 0 0 31 41 1 0 0 0 0 32 42 2 0 0 0 0 32 43 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 45 1 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 37 48 1 0 0 0 0 41 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003431
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	618.45
ALogP	-5.9823
MLogP	3.88
XLogP	9.258
HDA	11
HBD	4
Rotatable Bonds	32
TPSA	164.91
RO5 Violation	3