cyclo[DL-Glu-DL-xiIle-DL-Glu-DL-xiIle]

Details

• Internal ID: 395be9f7-bcc2-43be-837c-c1547880dcff
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-[5,11-di(butan-2-yl)-8-(2-carboxyethyl)-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid
• InChI: InChI=1S/C22H36N4O8/c1-5-11(3)17-21(33)23-14(8-10-16(29)30)20(32)26-18(12(4)6-2)22(34)24-13(19(31)25-17)7-9-15(27)28/h11-14,17-18H,5-10H2,1-4H3,(H,23,33)(H,24,34)(H,25,31)(H,26,32)(H,27,28)(H,29,30)
• InChI Key: TWVRBECIVXAEKL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆N₄O₈
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.25331412 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.24
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7956	79.56%
Caco-2	-	0.8188	81.88%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6636	66.36%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9140	91.40%
BSEP inhibitior	-	0.7255	72.55%
P-glycoprotein inhibitior	-	0.4666	46.66%
P-glycoprotein substrate	-	0.7105	71.05%
CYP3A4 substrate	-	0.6381	63.81%
CYP2C9 substrate	+	0.6346	63.46%
CYP2D6 substrate	-	0.8865	88.65%
CYP3A4 inhibition	-	0.9331	93.31%
CYP2C9 inhibition	-	0.9435	94.35%
CYP2C19 inhibition	-	0.9075	90.75%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.9375	93.75%
CYP2C8 inhibition	-	0.9686	96.86%
CYP inhibitory promiscuity	-	0.9909	99.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9350	93.50%
Skin irritation	-	0.8075	80.75%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5863	58.63%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9027	90.27%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6616	66.16%
Acute Oral Toxicity (c)	III	0.6528	65.28%
Estrogen receptor binding	+	0.6469	64.69%
Androgen receptor binding	-	0.5141	51.41%
Thyroid receptor binding	+	0.5352	53.52%
Glucocorticoid receptor binding	+	0.6035	60.35%
Aromatase binding	+	0.5737	57.37%
PPAR gamma	+	0.6422	64.22%
Honey bee toxicity	-	0.9639	96.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.7323	73.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.48%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.80%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.58%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.37%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	85.85%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.57%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	84.81%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.74%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.73%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.61%	90.08%
CHEMBL4071	P08311	Cathepsin G	81.07%	94.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.63%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163016411
• LOTUS: LTS0237812
• wikiData: Q104197896