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2-[2-[[2,3-Diamino-8-(2-amino-3-carbamoyl-4,5-dihydroimidazol-4-yl)-6,7-dihydroxyoctanoyl]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 d633f9fd-2391-49c3-aa47-7197c03aa52d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[2-[[2,3-diamino-8-(2-amino-3-carbamoyl-4,5-dihydroimidazol-4-yl)-6,7-dihydroxyoctanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILES (Canonical) CC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(C(CCC(C(CC1CN=C(N1C(=O)N)N)O)O)N)N
SMILES (Isomeric) CC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(C(CCC(C(CC1CN=C(N1C(=O)N)N)O)O)N)N
InChI InChI=1S/C20H38N8O7/c1-8(2)15(18(33)34)27-16(31)9(3)26-17(32)14(22)11(21)4-5-12(29)13(30)6-10-7-25-19(23)28(10)20(24)35/h8-15,29-30H,4-7,21-22H2,1-3H3,(H2,23,25)(H2,24,35)(H,26,32)(H,27,31)(H,33,34)
InChI Key QECMEVPAUWBQHW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H38N8O7
Molecular Weight 502.60 g/mol
Exact Mass 502.28634558 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -5.50
Atomic LogP (AlogP) -3.66
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[2,3-Diamino-8-(2-amino-3-carbamoyl-4,5-dihydroimidazol-4-yl)-6,7-dihydroxyoctanoyl]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 - 0.6468 64.68%
Caco-2 - 0.8865 88.65%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5952 59.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9216 92.16%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9531 95.31%
P-glycoprotein inhibitior - 0.5281 52.81%
P-glycoprotein substrate + 0.7781 77.81%
CYP3A4 substrate + 0.5891 58.91%
CYP2C9 substrate - 0.6125 61.25%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9360 93.60%
CYP2C9 inhibition - 0.8881 88.81%
CYP2C19 inhibition - 0.8441 84.41%
CYP2D6 inhibition - 0.9216 92.16%
CYP1A2 inhibition - 0.8695 86.95%
CYP2C8 inhibition - 0.8525 85.25%
CYP inhibitory promiscuity - 0.9789 97.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5943 59.43%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9666 96.66%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4374 43.74%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5284 52.84%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8583 85.83%
Acute Oral Toxicity (c) III 0.5978 59.78%
Estrogen receptor binding + 0.6402 64.02%
Androgen receptor binding + 0.6373 63.73%
Thyroid receptor binding + 0.5590 55.90%
Glucocorticoid receptor binding + 0.6787 67.87%
Aromatase binding + 0.5990 59.90%
PPAR gamma + 0.5938 59.38%
Honey bee toxicity - 0.9004 90.04%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.8400 84.00%
Fish aquatic toxicity - 0.6096 60.96%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.66% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.31% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.76% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.34% 98.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.34% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.59% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.14% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.93% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.40% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.05% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.12% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.26% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.47% 93.10%
CHEMBL3308 P55212 Caspase-6 84.16% 97.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.97% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.53% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.24% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 83.17% 100.00%
CHEMBL4822 P56817 Beta-secretase 1 82.93% 97.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.29% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.87% 94.45%
CHEMBL274 P51681 C-C chemokine receptor type 5 81.71% 98.77%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.67% 89.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.80% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.33% 100.00%

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 85041843
LOTUS LTS0096687
wikiData Q77567855