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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1431

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	92691
0.1-0.2	118585
0.2-0.3	436
0.3-0.4	11
0.4-0.5	15
0.5-0.6	1
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6667	NPC327579
Remote Similarity	0.5909	NPC35410

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