Terezine I

Details

• Internal ID: 38fb2427-838d-40b1-b1e1-0c9cc553edbe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (3R,6R)-6-(4-hydroxybenzoyl)-3,5,6-trimethoxy-3-propan-2-yl-1H-pyrazin-2-one
• InChI: InChI=1S/C17H22N2O6/c1-10(2)16(24-4)14(22)18-17(25-5,15(19-16)23-3)13(21)11-6-8-12(20)9-7-11/h6-10,20H,1-5H3,(H,18,22)/t16-,17+/m1/s1
• InChI Key: YCIZAGMNZSNASP-SJORKVTESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.14778643 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7344	73.44%
Caco-2	+	0.6464	64.64%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8463	84.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8549	85.49%
P-glycoprotein inhibitior	-	0.5836	58.36%
P-glycoprotein substrate	-	0.6775	67.75%
CYP3A4 substrate	+	0.5161	51.61%
CYP2C9 substrate	-	0.6014	60.14%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.8556	85.56%
CYP2C9 inhibition	-	0.9272	92.72%
CYP2C19 inhibition	-	0.8460	84.60%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.8438	84.38%
CYP2C8 inhibition	+	0.5753	57.53%
CYP inhibitory promiscuity	-	0.8904	89.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7511	75.11%
Carcinogenicity (trinary)	Non-required	0.6181	61.81%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9687	96.87%
Skin irritation	-	0.8306	83.06%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6436	64.36%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6093	60.93%
skin sensitisation	-	0.9009	90.09%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5798	57.98%
Acute Oral Toxicity (c)	III	0.6933	69.33%
Estrogen receptor binding	+	0.6187	61.87%
Androgen receptor binding	+	0.6961	69.61%
Thyroid receptor binding	+	0.7309	73.09%
Glucocorticoid receptor binding	+	0.6358	63.58%
Aromatase binding	+	0.7256	72.56%
PPAR gamma	+	0.5172	51.72%
Honey bee toxicity	-	0.9241	92.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.6521	65.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4208	P20618	Proteasome component C5	93.63%	90.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	92.14%	94.97%
CHEMBL2535	P11166	Glucose transporter	91.11%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.94%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.21%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.52%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.01%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.13%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.41%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.16%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.88%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	82.31%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132579594
• LOTUS: LTS0117394
• wikiData: Q105346315