NPASS Natural Product

Natural Product: NPC293799

Natural Product ID:	NPC293799
Common Name:	Gs-39783
IUPAC Name:	4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine
Synonyms:	GS-39783
Molecular Formula:	C15H23N5O2S
Standard InCHIKey:	GSGVDKOCBKBMGG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
Canonical SMILES:	CSc1nc(NC2CCCC2)c(c(=NC2CCCC2)[nH]1)N(=O)=O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	TM-MC*
NPO21507	Ephedra intermedia	Species	Ephedraceae	Eukaryota	TM-MC*
NPO18176	Ephedra sinica	Species	Ephedraceae	Eukaryota	TM-MC*

Biological Activity

Activity Type	# Activity
AC50	3
EC50	1
IC50	1
Others	2
Potency	7

Activity Type	# Activity
Cell Line	1
Individual Protein	8
Others	2
Protein Complex	2
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT997	Protein Complex	GABA-B receptor	Homo sapiens	EC50	=	741.31	nM	17884493
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	891.3	nM	PubChem BioAssay data set
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	11220.2	nM	PubChem BioAssay data set
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	AC50	=	1995.26	nM	PubChem BioAssay data set
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	AC50	=	5011.87	nM	PubChem BioAssay data set
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	3981.07	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set
NPT886	Cell Line	NIH3T3	Mus musculus	IC50	=	60000	nM	23544432
NPT2	Others	Unspecified		Activity	=	59	%	23544432
NPT997	Protein Complex	GABA-B receptor	Homo sapiens	Activity	=	192	%	25856547

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC293799 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	9610
0.1-0.2	17124
0.2-0.3	3573
0.3-0.4	530
0.4-0.5	50
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC293799 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	396
0.1-0.2	3548
0.2-0.3	4361
0.3-0.4	736
0.4-0.5	105
0.5-0.6	15
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5904	Remote Similarity	NPD9643	Approved
0.5862	Remote Similarity	NPD1144	Phase 2
0.5789	Remote Similarity	NPD9654	Phase 2

Structure

CID293799 OpenBabel06191716102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 1.5000 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 0.0000 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 2.5981 1.5000 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 1.7321 0.0000 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 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 3 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6604928
ChEMBL	CHEMBL392394
ZINC

Physicochemical Properties

Molecular Weight:	337.16
ALogP:	-1.4775
MLogP:	2.23
XLogP:	5.277
# Rotatable Bonds:	7
Polar Surface Area:	117.22
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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