methyl 2-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]propanoate

Details

• Internal ID: aa065870-e420-4788-b532-98f39d703814
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
• IUPAC Name: methyl 2-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]propanoate
• InChI: InChI=1S/C21H30N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,9-10,15-16,22H,4,7-8,11-14H2,1-3H3
• InChI Key: MDMQSLUDGHJHNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀N₂O₂
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.230728204 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.7110	71.10%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6596	65.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8824	88.24%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.6237	62.37%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.9022	90.22%
P-glycoprotein inhibitior	+	0.7165	71.65%
P-glycoprotein substrate	+	0.7768	77.68%
CYP3A4 substrate	+	0.6782	67.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4234	42.34%
CYP3A4 inhibition	+	0.5742	57.42%
CYP2C9 inhibition	-	0.7231	72.31%
CYP2C19 inhibition	-	0.7619	76.19%
CYP2D6 inhibition	+	0.6421	64.21%
CYP1A2 inhibition	+	0.6450	64.50%
CYP2C8 inhibition	-	0.6524	65.24%
CYP inhibitory promiscuity	-	0.5317	53.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7027	70.27%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9923	99.23%
Skin irritation	-	0.8125	81.25%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8825	88.25%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5693	56.93%
skin sensitisation	-	0.9016	90.16%
Respiratory toxicity	+	0.9444	94.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.9698	96.98%
Acute Oral Toxicity (c)	III	0.4976	49.76%
Estrogen receptor binding	-	0.5618	56.18%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5065	50.65%
Glucocorticoid receptor binding	+	0.6010	60.10%
Aromatase binding	+	0.6240	62.40%
PPAR gamma	-	0.7276	72.76%
Honey bee toxicity	-	0.8967	89.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9455	94.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.81%	96.09%
CHEMBL240	Q12809	HERG	98.77%	89.76%
CHEMBL255	P29275	Adenosine A2b receptor	96.40%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.74%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.87%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.41%	97.50%
CHEMBL2535	P11166	Glucose transporter	88.44%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.59%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.32%	92.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.16%	94.08%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.97%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.78%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.02%	96.61%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.04%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.47%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.91%	99.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.20%	98.33%
CHEMBL5028	O14672	ADAM10	81.15%	97.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.87%	88.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.56%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.18%	96.47%
CHEMBL2885	P07451	Carbonic anhydrase III	80.09%	87.45%

Plants that contains it

• Aspidosperma excelsum

Cross-Links

• PubChem: 162891110
• LOTUS: LTS0162888
• wikiData: Q105161839