cyclo[Ile-Leu-Ile-Leu]

Details

• Internal ID: 7b54ffe2-9bbd-4f9e-b264-39ff310c59fc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
• InChI: InChI=1S/C24H44N4O4/c1-9-15(7)19-23(31)25-18(12-14(5)6)22(30)28-20(16(8)10-2)24(32)26-17(11-13(3)4)21(29)27-19/h13-20H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t15-,16-,17-,18-,19-,20-/m0/s1
• InChI Key: TWIWKKDPZSBUKF-RABCQHRBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄N₄O₄
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.33625590 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9731	97.31%
Caco-2	-	0.7062	70.62%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5142	51.42%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9318	93.18%
BSEP inhibitior	-	0.6847	68.47%
P-glycoprotein inhibitior	+	0.5866	58.66%
P-glycoprotein substrate	-	0.6048	60.48%
CYP3A4 substrate	-	0.6424	64.24%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8300	83.00%
CYP2C9 inhibition	-	0.9080	90.80%
CYP2C19 inhibition	-	0.8131	81.31%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	-	0.9088	90.88%
CYP2C8 inhibition	-	0.9779	97.79%
CYP inhibitory promiscuity	-	0.9706	97.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6867	68.67%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.9298	92.98%
Skin irritation	-	0.7834	78.34%
Skin corrosion	-	0.9204	92.04%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5792	57.92%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8886	88.86%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6458	64.58%
Acute Oral Toxicity (c)	III	0.5890	58.90%
Estrogen receptor binding	+	0.7686	76.86%
Androgen receptor binding	-	0.5061	50.61%
Thyroid receptor binding	+	0.6416	64.16%
Glucocorticoid receptor binding	+	0.6486	64.86%
Aromatase binding	+	0.6355	63.55%
PPAR gamma	+	0.7010	70.10%
Honey bee toxicity	-	0.8693	86.93%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.5660	56.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.26%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.81%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.04%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.67%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	86.92%	97.79%
CHEMBL1949	P62937	Cyclophilin A	84.93%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.44%	96.47%
CHEMBL3837	P07711	Cathepsin L	81.91%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.97%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.17%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	80.01%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10961409
• LOTUS: LTS0030728
• wikiData: Q105265854