N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Details

• Internal ID: 85830dd7-dc22-4415-9186-1cd76b051bde
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C35H48N6O8/c1-2-49-34-26(4-3-15-40(34)35(36)37)38-31(46)29-18-22-9-14-25(44)19-28(22)41(29)33(48)27(16-20-5-10-23(42)11-6-20)39-32(47)30(45)17-21-7-12-24(43)13-8-21/h5-8,10-13,22,25-30,34,42-45H,2-4,9,14-19H2,1H3,(H3,36,37)(H,38,46)(H,39,47)
• InChI Key: ZHFMOYWZDUNUOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈N₆O₈
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.35336251 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8728	87.28%
Caco-2	-	0.8912	89.12%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6401	64.01%
OATP2B1 inhibitior	-	0.5720	57.20%
OATP1B1 inhibitior	+	0.8639	86.39%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6854	68.54%
P-glycoprotein inhibitior	+	0.7022	70.22%
P-glycoprotein substrate	+	0.8626	86.26%
CYP3A4 substrate	+	0.7281	72.81%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.7787	77.87%
CYP3A4 inhibition	-	0.9101	91.01%
CYP2C9 inhibition	-	0.9114	91.14%
CYP2C19 inhibition	-	0.8720	87.20%
CYP2D6 inhibition	-	0.8644	86.44%
CYP1A2 inhibition	-	0.9138	91.38%
CYP2C8 inhibition	+	0.5632	56.32%
CYP inhibitory promiscuity	-	0.9734	97.34%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6005	60.05%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9283	92.83%
Skin irritation	-	0.7694	76.94%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4468	44.68%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5141	51.41%
skin sensitisation	-	0.8705	87.05%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6564	65.64%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	+	0.8349	83.49%
Androgen receptor binding	+	0.7093	70.93%
Thyroid receptor binding	+	0.5242	52.42%
Glucocorticoid receptor binding	+	0.6828	68.28%
Aromatase binding	+	0.6096	60.96%
PPAR gamma	+	0.7537	75.37%
Honey bee toxicity	-	0.6991	69.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7249	72.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.94%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.68%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.57%	94.45%
CHEMBL301	P24941	Cyclin-dependent kinase 2	95.47%	91.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.11%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	93.96%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.88%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	93.58%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	93.20%	83.82%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.88%	96.03%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.73%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.27%	93.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.37%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.49%	91.81%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.33%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.30%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.96%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.65%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.84%	82.86%
CHEMBL236	P41143	Delta opioid receptor	87.00%	99.35%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.98%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.18%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.89%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.76%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.96%	97.14%
CHEMBL249	P25103	Neurokinin 1 receptor	83.61%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.99%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.93%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.93%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.48%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.28%	97.50%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	81.29%	83.14%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.15%	89.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.00%	90.08%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	80.66%	97.79%
CHEMBL1808	P12821	Angiotensin-converting enzyme	80.62%	93.39%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.41%	95.58%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.20%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85091325
• LOTUS: LTS0031957
• wikiData: Q104202402