8-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one

Details

• Internal ID: 4399d9c7-9c61-4e0c-987a-4acbaa635572
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
• IUPAC Name: 8-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
• InChI: InChI=1S/C23H28N2O5/c1-24-8-6-14-11-19(28-4)22(29-5)21(17(14)13-24)30-18-12-16(27-3)10-15-7-9-25(2)23(26)20(15)18/h10-12H,6-9,13H2,1-5H3
• InChI Key: KOJHRKMQTQYCMO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈N₂O₅
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.19982200 g/mol
• Topological Polar Surface Area (TPSA): 60.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9551	95.51%
Caco-2	+	0.7985	79.85%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6694	66.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8579	85.79%
P-glycoprotein inhibitior	+	0.7945	79.45%
P-glycoprotein substrate	-	0.7028	70.28%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4288	42.88%
CYP3A4 inhibition	-	0.7835	78.35%
CYP2C9 inhibition	-	0.9725	97.25%
CYP2C19 inhibition	-	0.9283	92.83%
CYP2D6 inhibition	-	0.9771	97.71%
CYP1A2 inhibition	-	0.8322	83.22%
CYP2C8 inhibition	-	0.7500	75.00%
CYP inhibitory promiscuity	-	0.9426	94.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6492	64.92%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9517	95.17%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9584	95.84%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3674	36.74%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9112	91.12%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5588	55.88%
Acute Oral Toxicity (c)	III	0.7700	77.00%
Estrogen receptor binding	+	0.7303	73.03%
Androgen receptor binding	+	0.5728	57.28%
Thyroid receptor binding	+	0.6031	60.31%
Glucocorticoid receptor binding	+	0.7416	74.16%
Aromatase binding	+	0.6161	61.61%
PPAR gamma	+	0.5263	52.63%
Honey bee toxicity	-	0.8601	86.01%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8455	84.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	98.54%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.59%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	95.21%	91.00%
CHEMBL4208	P20618	Proteasome component C5	94.33%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.98%	93.99%
CHEMBL2535	P11166	Glucose transporter	89.28%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.61%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.83%	91.03%
CHEMBL2581	P07339	Cathepsin D	87.44%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.65%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.66%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.28%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.89%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	84.13%	92.98%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	83.93%	81.29%
CHEMBL1871	P10275	Androgen Receptor	83.63%	96.43%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	83.31%	96.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.79%	91.11%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.78%	92.38%
CHEMBL217	P14416	Dopamine D2 receptor	82.77%	95.62%
CHEMBL267	P12931	Tyrosine-protein kinase SRC	82.64%	95.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.50%	95.89%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.42%	100.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.75%	95.53%

Plants that contains it

• Berberis brandisiana

Cross-Links

• PubChem: 163104756
• LOTUS: LTS0067416
• wikiData: Q105143839