ethyl N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylcarbamate

Details

• Internal ID: 944adb28-8777-4218-8ba0-bdf3a9c56a36
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives
• IUPAC Name: ethyl N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylcarbamate
• SMILES (Canonical): CCOC(=O)N(C)CCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2
• SMILES (Isomeric): CCOC(=O)N(C)CCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2
• InChI: InChI=1S/C23H22N2O6/c1-3-27-23(26)25(2)7-6-15-9-20-21(30-12-29-20)10-16(15)18-8-14-4-5-19-22(31-13-28-19)17(14)11-24-18/h4-5,8-11H,3,6-7,12-13H2,1-2H3
• InChI Key: OVNDJBFISFEBMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂N₂O₆
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.14778643 g/mol
• Topological Polar Surface Area (TPSA): 79.40 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 7
• 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	+	0.9837	98.37%
Caco-2	+	0.5436	54.36%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6111	61.11%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9784	97.84%
P-glycoprotein inhibitior	+	0.8994	89.94%
P-glycoprotein substrate	-	0.6823	68.23%
CYP3A4 substrate	+	0.6668	66.68%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7876	78.76%
CYP3A4 inhibition	+	0.8680	86.80%
CYP2C9 inhibition	+	0.6007	60.07%
CYP2C19 inhibition	+	0.6226	62.26%
CYP2D6 inhibition	-	0.6813	68.13%
CYP1A2 inhibition	+	0.5227	52.27%
CYP2C8 inhibition	+	0.6234	62.34%
CYP inhibitory promiscuity	+	0.8981	89.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5960	59.60%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9783	97.83%
Skin irritation	-	0.8007	80.07%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3928	39.28%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.8677	86.77%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6277	62.77%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	+	0.8155	81.55%
Androgen receptor binding	+	0.7292	72.92%
Thyroid receptor binding	+	0.7486	74.86%
Glucocorticoid receptor binding	+	0.8065	80.65%
Aromatase binding	+	0.6102	61.02%
PPAR gamma	-	0.5387	53.87%
Honey bee toxicity	-	0.7858	78.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5670	56.70%
Fish aquatic toxicity	+	0.9613	96.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.60%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	95.07%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	94.81%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.42%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.36%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.98%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.87%	93.10%
CHEMBL202	P00374	Dihydrofolate reductase	90.40%	89.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.43%	92.62%
CHEMBL240	Q12809	HERG	89.37%	89.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.74%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.69%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.99%	85.30%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.45%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.26%	93.65%
CHEMBL2535	P11166	Glucose transporter	83.89%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.46%	94.80%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.83%	96.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.79%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.74%	89.34%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.60%	85.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.45%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.01%	99.23%
CHEMBL1827	O76074	Phosphodiesterase 5A	80.69%	99.55%

Plants that contains it

• Hypecoum procumbens

Cross-Links

• PubChem: 11080339
• LOTUS: LTS0091068
• wikiData: Q105200863