2-[(4-Methoxyphenyl)methyl]-1-methyl-2,3-dihydroquinazolin-4-one

Details

• Internal ID: 5752255a-ea04-4a62-913f-e15a08dba8e6
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-1-methyl-2,3-dihydroquinazolin-4-one
• InChI: InChI=1S/C17H18N2O2/c1-19-15-6-4-3-5-14(15)17(20)18-16(19)11-12-7-9-13(21-2)10-8-12/h3-10,16H,11H2,1-2H3,(H,18,20)
• InChI Key: JSVJSRPGSXVCGE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈N₂O₂
• Molecular Weight: 282.34 g/mol
• Exact Mass: 282.136827821 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.8954	89.54%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4727	47.27%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8466	84.66%
P-glycoprotein inhibitior	-	0.6808	68.08%
P-glycoprotein substrate	-	0.5230	52.30%
CYP3A4 substrate	+	0.5888	58.88%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8101	81.01%
CYP3A4 inhibition	+	0.6298	62.98%
CYP2C9 inhibition	-	0.6005	60.05%
CYP2C19 inhibition	-	0.5143	51.43%
CYP2D6 inhibition	-	0.7840	78.40%
CYP1A2 inhibition	+	0.6017	60.17%
CYP2C8 inhibition	-	0.8125	81.25%
CYP inhibitory promiscuity	+	0.5787	57.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5781	57.81%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9632	96.32%
Skin irritation	-	0.8192	81.92%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7285	72.85%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5212	52.12%
skin sensitisation	-	0.9203	92.03%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6679	66.79%
Acute Oral Toxicity (c)	III	0.4771	47.71%
Estrogen receptor binding	+	0.7905	79.05%
Androgen receptor binding	+	0.7492	74.92%
Thyroid receptor binding	-	0.5691	56.91%
Glucocorticoid receptor binding	+	0.6526	65.26%
Aromatase binding	+	0.7353	73.53%
PPAR gamma	+	0.6137	61.37%
Honey bee toxicity	-	0.8701	87.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.4740	47.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.22%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.01%	85.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	92.64%	92.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.01%	82.69%
CHEMBL4208	P20618	Proteasome component C5	89.14%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.94%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.78%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.35%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.45%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.44%	95.50%
CHEMBL1907	P15144	Aminopeptidase N	81.89%	93.31%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.74%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10540864
• LOTUS: LTS0061577
• wikiData: Q105134594