4-methoxy-3-[(R)-methylsulfinyl]-6-pyridin-2-ylpyridine-2-carbonitrile

Details

• Internal ID: d6ad4003-ade8-411c-97c0-88189f2395aa
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines
• IUPAC Name: 4-methoxy-3-[(R)-methylsulfinyl]-6-pyridin-2-ylpyridine-2-carbonitrile
• InChI: InChI=1S/C13H11N3O2S/c1-18-12-7-10(9-5-3-4-6-15-9)16-11(8-14)13(12)19(2)17/h3-7H,1-2H3/t19-/m1/s1
• InChI Key: CEEFKOCHZZDNPV-LJQANCHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁N₃O₂S
• Molecular Weight: 273.31 g/mol
• Exact Mass: 273.05719778 g/mol
• Topological Polar Surface Area (TPSA): 95.10 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7294	72.94%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5238	52.38%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9423	94.23%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5985	59.85%
P-glycoprotein inhibitior	-	0.8007	80.07%
P-glycoprotein substrate	-	0.6876	68.76%
CYP3A4 substrate	+	0.5609	56.09%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	-	0.7913	79.13%
CYP3A4 inhibition	-	0.6348	63.48%
CYP2C9 inhibition	-	0.5922	59.22%
CYP2C19 inhibition	+	0.6131	61.31%
CYP2D6 inhibition	-	0.9200	92.00%
CYP1A2 inhibition	+	0.7768	77.68%
CYP2C8 inhibition	+	0.7839	78.39%
CYP inhibitory promiscuity	+	0.7537	75.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.4944	49.44%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.7013	70.13%
Skin irritation	-	0.7913	79.13%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4104	41.04%
Micronuclear	+	0.8174	81.74%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8533	85.33%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7331	73.31%
Acute Oral Toxicity (c)	III	0.5223	52.23%
Estrogen receptor binding	+	0.6817	68.17%
Androgen receptor binding	-	0.5180	51.80%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	+	0.7081	70.81%
Aromatase binding	+	0.8077	80.77%
PPAR gamma	+	0.5645	56.45%
Honey bee toxicity	-	0.7575	75.75%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7242	72.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.99%	86.33%
CHEMBL2535	P11166	Glucose transporter	94.66%	98.75%
CHEMBL2243	O00519	Anandamide amidohydrolase	93.31%	97.53%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.29%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.91%	96.00%
CHEMBL2039	P27338	Monoamine oxidase B	88.94%	92.51%
CHEMBL221	P23219	Cyclooxygenase-1	86.82%	90.17%
CHEMBL3524	P56524	Histone deacetylase 4	86.42%	92.97%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.39%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.87%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.83%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.87%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.82%	82.38%
CHEMBL4040	P28482	MAP kinase ERK2	80.48%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162927989
• LOTUS: LTS0160380
• wikiData: Q104955575