NPASS drugs

Drug Information

Drug ID:	NPD1431
Drug Name:	Valganciclovir
Molecular Formula:	C14H22N6O5
Canonical SMILES:	OCC(OCn1cnc2c1[nH]c(=N)nc2O)COC(=O)[C@H](C(C)C)N
Standard InCHI:	InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1
Standard InCHIKey:	WPVFJKSGQUFQAP-GKAPJAKFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1431

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	234
0.1-0.2	11557
0.2-0.3	15407
0.3-0.4	3051
0.4-0.5	452
0.5-0.6	86
0.6-0.7	79
0.7-0.8	22
0.8-0.85	2
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	0.845	NPC327579
Intermediate Similarity	0.8	NPC262926
Intermediate Similarity	0.7943	NPC61198
Intermediate Similarity	0.773	NPC324009
Intermediate Similarity	0.7676	NPC319221
Intermediate Similarity	0.7671	NPC186619
Intermediate Similarity	0.7635	NPC317746
Intermediate Similarity	0.7584	NPC232408
Intermediate Similarity	0.7584	NPC64705
Intermediate Similarity	0.7568	NPC318590
Intermediate Similarity	0.7568	NPC251233
Intermediate Similarity	0.7568	NPC211820
Intermediate Similarity	0.7517	NPC89147
Intermediate Similarity	0.7517	NPC274384
Intermediate Similarity	0.7517	NPC177169
Intermediate Similarity	0.7448	NPC320818
Intermediate Similarity	0.7267	NPC315642
Intermediate Similarity	0.7267	NPC74306
Intermediate Similarity	0.723	NPC30326
Intermediate Similarity	0.7222	NPC325906
Intermediate Similarity	0.716	NPC324484
Intermediate Similarity	0.7132	NPC313547
Intermediate Similarity	0.7059	NPC41958
Intermediate Similarity	0.703	NPC290959
Remote Similarity	0.6992	NPC119133
Remote Similarity	0.697	NPC59314
Remote Similarity	0.6962	NPC321052
Remote Similarity	0.6954	NPC129756
Remote Similarity	0.6933	NPC14590
Remote Similarity	0.6887	NPC33996
Remote Similarity	0.6797	NPC317821
Remote Similarity	0.679	NPC239737
Remote Similarity	0.6752	NPC309832
Remote Similarity	0.6742	NPC293163
Remote Similarity	0.6716	NPC10466
Remote Similarity	0.6688	NPC189068
Remote Similarity	0.6646	NPC219313
Remote Similarity	0.6646	NPC195140
Remote Similarity	0.6625	NPC326694
Remote Similarity	0.6624	NPC156461
Remote Similarity	0.6624	NPC21448
Remote Similarity	0.6624	NPC107374
Remote Similarity	0.6582	NPC164665
Remote Similarity	0.657	NPC313897
Remote Similarity	0.6543	NPC328479
Remote Similarity	0.6541	NPC269827
Remote Similarity	0.6522	NPC150853
Remote Similarity	0.6497	NPC229974
Remote Similarity	0.6474	NPC161659
Remote Similarity	0.6474	NPC209525
Remote Similarity	0.646	NPC136349
Remote Similarity	0.6424	NPC52238
Remote Similarity	0.6392	NPC314152
Remote Similarity	0.6386	NPC311197
Remote Similarity	0.6386	NPC54320
Remote Similarity	0.6386	NPC313754
Remote Similarity	0.638	NPC85689
Remote Similarity	0.638	NPC211025
Remote Similarity	0.638	NPC185991
Remote Similarity	0.6364	NPC174802
Remote Similarity	0.6364	NPC63433
Remote Similarity	0.6343	NPC320256
Remote Similarity	0.6341	NPC321814
Remote Similarity	0.6341	NPC472816
Remote Similarity	0.6333	NPC144223
Remote Similarity	0.6316	NPC246193
Remote Similarity	0.6313	NPC24589
Remote Similarity	0.6309	NPC180493
Remote Similarity	0.6306	NPC210947
Remote Similarity	0.6303	NPC212551
Remote Similarity	0.6303	NPC164952
Remote Similarity	0.6303	NPC130586
Remote Similarity	0.6303	NPC302778
Remote Similarity	0.6298	NPC282458
Remote Similarity	0.6298	NPC78941
Remote Similarity	0.6296	NPC121222
Remote Similarity	0.6287	NPC226245
Remote Similarity	0.628	NPC161224
Remote Similarity	0.6242	NPC109322
Remote Similarity	0.6228	NPC224076
Remote Similarity	0.6199	NPC323091
Remote Similarity	0.619	NPC316618
Remote Similarity	0.6178	NPC470141
Remote Similarity	0.6164	NPC278549
Remote Similarity	0.6158	NPC189261
Remote Similarity	0.6145	NPC207633
Remote Similarity	0.6129	NPC57279
Remote Similarity	0.6127	NPC261595
Remote Similarity	0.612	NPC313514
Remote Similarity	0.6111	NPC174020
Remote Similarity	0.6101	NPC470139
Remote Similarity	0.6095	NPC93365
Remote Similarity	0.6094	NPC157821
Remote Similarity	0.6092	NPC321458
Remote Similarity	0.6092	NPC324033
Remote Similarity	0.6087	NPC8590
Remote Similarity	0.6084	NPC47936
Remote Similarity	0.6062	NPC286696
Remote Similarity	0.6062	NPC185903
Remote Similarity	0.6051	NPC126634
Remote Similarity	0.6048	NPC473646
Remote Similarity	0.6042	NPC5802
Remote Similarity	0.6013	NPC470140
Remote Similarity	0.599	NPC276373
Remote Similarity	0.5987	NPC15566
Remote Similarity	0.5946	NPC240084
Remote Similarity	0.5929	NPC476561
Remote Similarity	0.5904	NPC313504
Remote Similarity	0.5879	NPC327477
Remote Similarity	0.5875	NPC18223
Remote Similarity	0.5875	NPC237812
Remote Similarity	0.586	NPC470138
Remote Similarity	0.5845	NPC476099
Remote Similarity	0.5833	NPC75131
Remote Similarity	0.5833	NPC326529
Remote Similarity	0.5801	NPC324198
Remote Similarity	0.5801	NPC319100
Remote Similarity	0.5796	NPC287876
Remote Similarity	0.5787	NPC326082
Remote Similarity	0.5779	NPC248007
Remote Similarity	0.5766	NPC51000
Remote Similarity	0.5762	NPC252603
Remote Similarity	0.5759	NPC235501
Remote Similarity	0.5759	NPC25465
Remote Similarity	0.5743	NPC327613
Remote Similarity	0.5743	NPC199790
Remote Similarity	0.5732	NPC14330
Remote Similarity	0.5705	NPC148385
Remote Similarity	0.5696	NPC104011
Remote Similarity	0.5691	NPC144474
Remote Similarity	0.5691	NPC133782
Remote Similarity	0.5691	NPC527
Remote Similarity	0.5686	NPC470142
Remote Similarity	0.5676	NPC256849
Remote Similarity	0.5668	NPC101676
Remote Similarity	0.5625	NPC476562
Remote Similarity	0.5607	NPC60537
Remote Similarity	0.5605	NPC180462

Drug Structure

NPD1431 OpenBabel08211700192D 31 32 0 0 1 0 0 0 0 0999 V2000 8.8610 3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 5.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 4.1622 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 3.2709 0.5000 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 8.1919 4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 3.4190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2137 4.0428 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 6.5446 4.7859 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 6.9047 3.0917 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 2.6320 3.9543 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 6.8536 5.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 4.5780 0.0000 O 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 5.9266 2.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5738 2.3486 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 2.3230 3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 17 2 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 8 25 1 0 0 0 0 9 7 1 6 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000646
DrugBank	DB01610
ChEMBL	CHEMBL1201314
IUPHAR/BPS	4716
PharmaGKB	PA10227
KEGG Drug
PubChem CID	64147
ChEBI	63635
CAS Number	175865-60-8

Drug Properties

Molecular Weight	354.17
ALogP	-1.7341
MLogP	1.79
XLogP	-0.876
HDA	11
HBD	5
Rotatable Bonds	14
TPSA	168.07
RO5 Violation	1