5-(2,5-dioxo-3,4-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)pyridine-2,3,6-trione

Details

• Internal ID: 2700d048-c49c-44a3-900c-a09716077279
• Taxonomy: Organoheterocyclic compounds > Imidazopyridines
• IUPAC Name: 5-(2,5-dioxo-3,4-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)pyridine-2,3,6-trione
• InChI: InChI=1S/C11H6N4O5/c16-6-2-4(9(18)15-10(6)19)3-1-5-7(13-8(3)17)14-11(20)12-5/h1-2H,(H,15,18,19)(H3,12,13,14,17,20)
• InChI Key: MATSXHRJPJFIIA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₆N₄O₅
• Molecular Weight: 274.19 g/mol
• Exact Mass: 274.03381930 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -1.85
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.8287	82.87%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4412	44.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9071	90.71%
BSEP inhibitior	-	0.9533	95.33%
P-glycoprotein inhibitior	-	0.9440	94.40%
P-glycoprotein substrate	-	0.8244	82.44%
CYP3A4 substrate	-	0.5445	54.45%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.5891	58.91%
CYP2C9 inhibition	-	0.6695	66.95%
CYP2C19 inhibition	-	0.7017	70.17%
CYP2D6 inhibition	-	0.8287	82.87%
CYP1A2 inhibition	+	0.6617	66.17%
CYP2C8 inhibition	-	0.9407	94.07%
CYP inhibitory promiscuity	-	0.7742	77.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6885	68.85%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9264	92.64%
Skin irritation	-	0.8290	82.90%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8232	82.32%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.7051	70.51%
skin sensitisation	-	0.9199	91.99%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7816	78.16%
Acute Oral Toxicity (c)	III	0.5688	56.88%
Estrogen receptor binding	-	0.6425	64.25%
Androgen receptor binding	+	0.6040	60.40%
Thyroid receptor binding	-	0.7275	72.75%
Glucocorticoid receptor binding	-	0.6597	65.97%
Aromatase binding	+	0.6130	61.30%
PPAR gamma	-	0.6583	65.83%
Honey bee toxicity	-	0.9021	90.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6847	68.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.74%	94.45%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	90.67%	95.72%
CHEMBL255	P29275	Adenosine A2b receptor	90.54%	98.59%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.99%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	89.60%	94.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.51%	96.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.12%	93.03%
CHEMBL2535	P11166	Glucose transporter	87.06%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	84.03%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5385275
• LOTUS: LTS0086480
• wikiData: Q105160525