methyl (1R,2E,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate

Details

• Internal ID: 7ff003a1-466c-47dc-9082-fb2fe4d613ed
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: methyl (1R,2E,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
• InChI: InChI=1S/C23H26N2O5/c1-5-13-11-25-12-30-23(20(25)9-14(13)21(23)22(26)29-4)16-6-7-24-17-10-19(28-3)18(27-2)8-15(16)17/h5-8,10,14,20-21H,9,11-12H2,1-4H3/b13-5-/t14-,20-,21+,23-/m0/s1
• InChI Key: TUICENXFLOTBCM-FMWCBSDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆N₂O₅
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.18417193 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9673	96.73%
Caco-2	+	0.7826	78.26%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5101	51.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9469	94.69%
P-glycoprotein inhibitior	+	0.8796	87.96%
P-glycoprotein substrate	+	0.6509	65.09%
CYP3A4 substrate	+	0.6696	66.96%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8258	82.58%
CYP3A4 inhibition	+	0.6369	63.69%
CYP2C9 inhibition	-	0.7301	73.01%
CYP2C19 inhibition	-	0.6835	68.35%
CYP2D6 inhibition	-	0.8301	83.01%
CYP1A2 inhibition	-	0.7043	70.43%
CYP2C8 inhibition	+	0.7941	79.41%
CYP inhibitory promiscuity	+	0.7310	73.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5511	55.11%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9722	97.22%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8692	86.92%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8408	84.08%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5795	57.95%
Acute Oral Toxicity (c)	III	0.5906	59.06%
Estrogen receptor binding	+	0.7553	75.53%
Androgen receptor binding	+	0.7150	71.50%
Thyroid receptor binding	+	0.7374	73.74%
Glucocorticoid receptor binding	+	0.8318	83.18%
Aromatase binding	+	0.5542	55.42%
PPAR gamma	-	0.4857	48.57%
Honey bee toxicity	-	0.8004	80.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9752	97.52%

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	98.49%	96.09%
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	96.93%	86.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	93.67%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.20%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.92%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.00%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.59%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.90%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.41%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.15%	91.03%
CHEMBL2535	P11166	Glucose transporter	88.96%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.90%	96.00%
CHEMBL5747	Q92793	CREB-binding protein	87.88%	95.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.90%	89.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.64%	97.53%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.94%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.72%	93.10%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.02%	90.95%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.54%	99.17%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	80.51%	89.32%
CHEMBL290	Q13370	Phosphodiesterase 3B	80.27%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.07%	99.23%

Plants that contains it

• Alstonia coriacea

Cross-Links

• PubChem: 163185768
• LOTUS: LTS0034197
• wikiData: Q105264791