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2-[2-[[3-[5-(2-Amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-3,4-dihydroxypentyl]-6-methyl-5-oxopiperazine-2-carbonyl]amino]propanoylamino]-3-methylbutanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d82ebe90-b0a0-4b5d-a791-9eb00b24018b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[2-[[3-[5-(2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-3,4-dihydroxypentyl]-6-methyl-5-oxopiperazine-2-carbonyl]amino]propanoylamino]-3-methylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H40N8O8/c1-9(2)16(21(37)38)30-19(35)11(4)27-20(36)17-13(29-18(34)10(3)26-17)5-6-14(32)15(33)7-12-8-31(23(25)39)22(24)28-12/h9-17,26,32-33H,5-8H2,1-4H3,(H2,24,28)(H2,25,39)(H,27,36)(H,29,34)(H,30,35)(H,37,38)
InChI Key YULBZOGRTPPGQN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H40N8O8
Molecular Weight 556.60 g/mol
Exact Mass 556.29691026 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -3.47
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[3-[5-(2-Amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-3,4-dihydroxypentyl]-6-methyl-5-oxopiperazine-2-carbonyl]amino]propanoylamino]-3-methylbutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7483 74.83%
Caco-2 - 0.8865 88.65%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5665 56.65%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.9049 90.49%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7636 76.36%
P-glycoprotein inhibitior - 0.4408 44.08%
P-glycoprotein substrate + 0.8321 83.21%
CYP3A4 substrate + 0.6446 64.46%
CYP2C9 substrate - 0.6143 61.43%
CYP2D6 substrate - 0.8182 81.82%
CYP3A4 inhibition - 0.9876 98.76%
CYP2C9 inhibition - 0.9166 91.66%
CYP2C19 inhibition - 0.9038 90.38%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.9055 90.55%
CYP2C8 inhibition - 0.7436 74.36%
CYP inhibitory promiscuity - 0.9880 98.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6178 61.78%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4845 48.45%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5218 52.18%
skin sensitisation - 0.8492 84.92%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7748 77.48%
Acute Oral Toxicity (c) III 0.5625 56.25%
Estrogen receptor binding + 0.6584 65.84%
Androgen receptor binding + 0.5703 57.03%
Thyroid receptor binding + 0.5568 55.68%
Glucocorticoid receptor binding + 0.6398 63.98%
Aromatase binding + 0.6598 65.98%
PPAR gamma + 0.5439 54.39%
Honey bee toxicity - 0.8767 87.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.6648 66.48%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.91% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.31% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.36% 85.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.35% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.74% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 91.10% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.31% 97.25%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.12% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.40% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.99% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.24% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.84% 97.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.72% 95.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.53% 94.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.26% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.24% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.74% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.55% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.26% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.84% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.68% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.59% 89.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.13% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.19% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.07% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 80.82% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.79% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.58% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74337550
LOTUS LTS0051548
wikiData Q104202098