Cyclo(L-leucyl-L-leucyl)

Details

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Internal ID 63e4289f-1860-4833-bb1b-dd44c5d2742c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
SMILES (Canonical) CC(C)CC1C(=O)NC(C(=O)N1)CC(C)C
SMILES (Isomeric) CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C
InChI InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t9-,10-/m0/s1
InChI Key XWYXUMDVQIOAPR-UWVGGRQHSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C12H22N2O2
Molecular Weight 226.32 g/mol
Exact Mass 226.168127949 g/mol
Topological Polar Surface Area (TPSA) 58.20 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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952-45-4
Cycloleucylleucine
(3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
Cyclo-leu-leu
cyclo(Leu-Leu)
cyclo(L-Leu-L-Leu)
CHEBI:67269
(3S,6S)-3,6-diisobutylpiperazine-2,5-dione
Cyclo-L-Leu-L-Leu
cyclodi-L-leucine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cyclo(L-leucyl-L-leucyl)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 + 0.5716 57.16%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.6563 65.63%
OATP2B1 inhibitior - 0.8484 84.84%
OATP1B1 inhibitior + 0.9453 94.53%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8568 85.68%
BSEP inhibitior - 0.9180 91.80%
P-glycoprotein inhibitior - 0.9136 91.36%
P-glycoprotein substrate - 0.8000 80.00%
CYP3A4 substrate - 0.7274 72.74%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.9246 92.46%
CYP2C9 inhibition - 0.9571 95.71%
CYP2C19 inhibition - 0.8216 82.16%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.9395 93.95%
CYP2C8 inhibition - 0.9958 99.58%
CYP inhibitory promiscuity - 0.9764 97.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8323 83.23%
Carcinogenicity (trinary) Non-required 0.7052 70.52%
Eye corrosion - 0.9718 97.18%
Eye irritation - 0.6460 64.60%
Skin irritation - 0.7483 74.83%
Skin corrosion - 0.9110 91.10%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6647 66.47%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8688 86.88%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5716 57.16%
Acute Oral Toxicity (c) III 0.6218 62.18%
Estrogen receptor binding + 0.7282 72.82%
Androgen receptor binding - 0.6966 69.66%
Thyroid receptor binding - 0.5991 59.91%
Glucocorticoid receptor binding - 0.7745 77.45%
Aromatase binding - 0.6549 65.49%
PPAR gamma - 0.6922 69.22%
Honey bee toxicity - 0.9226 92.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.8711 87.11%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.57% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 90.10% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.82% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.25% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.76% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.12% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 81.63% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.53% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.83% 97.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Kandelia candel

Cross-Links

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PubChem 192731
LOTUS LTS0234543
wikiData Q27135732