(1S)-6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline

Details

• Internal ID: 3581916f-bfd7-41ce-bfd4-e38bd3bcc81f
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1S)-6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
• InChI: InChI=1S/C37H40N2O5/c1-39-17-15-27-22-35(42-4)36(43-5)23-31(27)33(39)19-24-6-9-28(10-7-24)44-37-20-25(8-13-34(37)41-3)18-32-30-12-11-29(40-2)21-26(30)14-16-38-32/h6-13,20-23,33H,14-19H2,1-5H3/t33-/m0/s1
• InChI Key: WCRGITKUZAHUSZ-XIFFEERXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₅
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.29372238 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.87
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9027	90.27%
Caco-2	-	0.7185	71.85%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6268	62.68%
OATP2B1 inhibitior	-	0.5572	55.72%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9866	98.66%
P-glycoprotein inhibitior	+	0.9586	95.86%
P-glycoprotein substrate	+	0.8117	81.17%
CYP3A4 substrate	+	0.7411	74.11%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.5326	53.26%
CYP3A4 inhibition	-	0.6931	69.31%
CYP2C9 inhibition	-	0.9426	94.26%
CYP2C19 inhibition	-	0.9444	94.44%
CYP2D6 inhibition	-	0.6499	64.99%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	+	0.6266	62.66%
CYP inhibitory promiscuity	-	0.9344	93.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6620	66.20%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9383	93.83%
Skin irritation	-	0.7647	76.47%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9528	95.28%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8899	88.99%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6070	60.70%
Acute Oral Toxicity (c)	III	0.7731	77.31%
Estrogen receptor binding	+	0.8369	83.69%
Androgen receptor binding	+	0.6975	69.75%
Thyroid receptor binding	+	0.6839	68.39%
Glucocorticoid receptor binding	+	0.8573	85.73%
Aromatase binding	+	0.6497	64.97%
PPAR gamma	+	0.7256	72.56%
Honey bee toxicity	-	0.7245	72.45%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8690	86.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.45%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	97.44%	95.89%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL5747	Q92793	CREB-binding protein	96.97%	95.12%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	96.20%	95.89%
CHEMBL261	P00915	Carbonic anhydrase I	95.49%	96.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.71%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	93.37%	99.18%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	93.23%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.74%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.72%	94.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.76%	97.31%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	91.45%	91.43%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.97%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.51%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.36%	91.03%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.69%	96.21%
CHEMBL240	Q12809	HERG	89.66%	89.76%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.12%	90.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.49%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.48%	86.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.95%	97.53%
CHEMBL2337	P48067	Glycine transporter 1	86.52%	95.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.43%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.22%	95.78%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.08%	98.46%
CHEMBL3474	P14555	Phospholipase A2 group IIA	85.83%	94.05%
CHEMBL4208	P20618	Proteasome component C5	85.79%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.17%	98.75%
CHEMBL3438	Q05513	Protein kinase C zeta	84.78%	88.48%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.58%	99.17%
CHEMBL2056	P21728	Dopamine D1 receptor	84.42%	91.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.30%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.62%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.43%	96.77%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	83.42%	83.14%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.02%	95.53%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.96%	93.99%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	82.17%	92.86%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.86%	97.33%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.69%	85.49%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.67%	96.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.28%	100.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.00%	95.34%

Plants that contains it

• Nephroia orbiculata

Cross-Links

• PubChem: 162996020
• LOTUS: LTS0198801
• wikiData: Q105302033