NPASS Natural Product

Natural Product: NPC250284

Natural Product ID:	NPC250284
Common Name:	4-Azido-6-Methylsulfanyl-N-Propan-2-Yl-1,3,5-Triazin-2-Amine
IUPAC Name:	4-azido-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazin-2-amine
Synonyms:
Molecular Formula:	C7H11N7S
Standard InCHIKey:	AFIIBUOYKYSPKB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)
Canonical SMILES:	[N-]=[N+]=Nc1nc(=NC(C)C)nc([nH]1)SC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO17501	Viverra zibetha	Species	Viverridae	Eukaryota	TCMID*
NPO26346	Semen sterculiae lychnophorae	NA	NA	NA	TCMID*
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
Potency	7

Activity Type	# Activity
Individual Protein	1
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	9770	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	21872.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	30637.9	nM	PubChem BioAssay data set

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 NPC250284 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	21680
0.1-0.2	7902
0.2-0.3	1084
0.3-0.4	180
0.4-0.5	38
0.5-0.6	3
0.6-0.7	1
0.7-0.8	1
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
0.7273	Intermediate Similarity	NPC233570
0.617	Remote Similarity	NPC323113

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC250284 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1468
0.1-0.2	6342
0.2-0.3	1084
0.3-0.4	232
0.4-0.5	32
0.5-0.6	2
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

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6042	Remote Similarity	NPD9015	Phase 2
0.5686	Remote Similarity	NPD9216	Discontinued

Structure

External Identifiers

PubChem CID	5756385;3032472
ChEMBL	CHEMBL3185330
ZINC

Physicochemical Properties

Molecular Weight:	225.08
ALogP:	-1.9779
MLogP:	1.35
XLogP:	1.412
# Rotatable Bonds:	6
Polar Surface Area:	86.77
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	15

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
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Similar NPs/Drugs