Nagstatin

Details

• Internal ID: 215493a8-b9ad-4ea0-bcaf-92bcf06fd6bb
• Taxonomy: Organoheterocyclic compounds > Imidazopyridines
• IUPAC Name: 2-[(5R,6R,7S,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid
• InChI: InChI=1S/C12H17N3O6/c1-5(17)13-9-11(21)10(20)7(4-16)15-3-6(2-8(18)19)14-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,13,17)(H,18,19)/t7-,9-,10-,11+/m1/s1
• InChI Key: XPJWMTPRJTUTBX-WKJUBOCMSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇N₃O₆
• Molecular Weight: 299.28 g/mol
• Exact Mass: 299.11173527 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -2.04
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6049	60.49%
Caco-2	-	0.8366	83.66%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Nucleus	0.4966	49.66%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8836	88.36%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9019	90.19%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9038	90.38%
P-glycoprotein inhibitior	-	0.9257	92.57%
P-glycoprotein substrate	-	0.6305	63.05%
CYP3A4 substrate	-	0.5305	53.05%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.9878	98.78%
CYP2C9 inhibition	-	0.9546	95.46%
CYP2C19 inhibition	-	0.9626	96.26%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.9277	92.77%
CYP2C8 inhibition	-	0.8648	86.48%
CYP inhibitory promiscuity	-	0.9699	96.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6574	65.74%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9904	99.04%
Skin irritation	-	0.7952	79.52%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6373	63.73%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.6295	62.95%
skin sensitisation	-	0.8809	88.09%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.6338	63.38%
Acute Oral Toxicity (c)	III	0.5148	51.48%
Estrogen receptor binding	-	0.6669	66.69%
Androgen receptor binding	-	0.5364	53.64%
Thyroid receptor binding	-	0.5494	54.94%
Glucocorticoid receptor binding	-	0.5604	56.04%
Aromatase binding	-	0.5966	59.66%
PPAR gamma	-	0.6842	68.42%
Honey bee toxicity	-	0.9365	93.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7850	78.50%
Fish aquatic toxicity	-	0.9275	92.75%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5172	Q8NFI3	Endo-beta-N-acetylglucosaminidase	0.925 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.11%	85.14%
CHEMBL230	P35354	Cyclooxygenase-2	92.62%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.39%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	83.60%	90.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.34%	96.90%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.92%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.77%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.85%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102209473
• LOTUS: LTS0001813
• wikiData: Q105338527