Marinopyrazinone A

Details

• Internal ID: c30be518-ee2e-4277-835e-932c1724dc0c
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one
• InChI: InChI=1S/C20H28N2O/c1-15(2)10-6-4-9-13-18-16(3)21-19(20(23)22-18)14-17-11-7-5-8-12-17/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,22,23)
• InChI Key: APXHLWSQAYBXDB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈N₂O
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.220163521 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.5709	57.09%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7471	74.71%
OATP2B1 inhibitior	-	0.7134	71.34%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9172	91.72%
P-glycoprotein inhibitior	+	0.6369	63.69%
P-glycoprotein substrate	-	0.5948	59.48%
CYP3A4 substrate	+	0.5771	57.71%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8929	89.29%
CYP3A4 inhibition	-	0.7772	77.72%
CYP2C9 inhibition	-	0.7491	74.91%
CYP2C19 inhibition	+	0.5513	55.13%
CYP2D6 inhibition	-	0.8528	85.28%
CYP1A2 inhibition	+	0.5278	52.78%
CYP2C8 inhibition	-	0.7942	79.42%
CYP inhibitory promiscuity	+	0.5155	51.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7147	71.47%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9338	93.38%
Skin irritation	-	0.7578	75.78%
Skin corrosion	-	0.8945	89.45%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8388	83.88%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6707	67.07%
Acute Oral Toxicity (c)	III	0.6059	60.59%
Estrogen receptor binding	-	0.4905	49.05%
Androgen receptor binding	+	0.5354	53.54%
Thyroid receptor binding	+	0.6570	65.70%
Glucocorticoid receptor binding	+	0.5865	58.65%
Aromatase binding	+	0.5311	53.11%
PPAR gamma	+	0.7164	71.64%
Honey bee toxicity	-	0.9407	94.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9439	94.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.79%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	96.20%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.41%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	92.79%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL2535	P11166	Glucose transporter	85.84%	98.75%
CHEMBL4302	P08183	P-glycoprotein 1	85.66%	92.98%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.45%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.38%	99.17%
CHEMBL1914	P06276	Butyrylcholinesterase	84.73%	95.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.42%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.27%	86.33%
CHEMBL1781	P11387	DNA topoisomerase I	83.38%	97.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.15%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	82.85%	93.31%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.01%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.24%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584122
• LOTUS: LTS0088961
• wikiData: Q77279888