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2-[[2-[[4-Amino-1-[(1-methyl-2-oxo-ethyl)carbamoyl]-4-oxo-butyl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxo-ethyl]carbamoylamino]-4-methyl-pentanoic 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 690798f4-3ea3-4a30-bbfd-90c58c98ea04
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[[2-[[5-amino-1,5-dioxo-1-(1-oxopropan-2-ylamino)pentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H36N8O7/c1-10(2)8-14(19(34)35)28-21(36)29-16(12-6-7-24-20(23)27-12)18(33)26-13(4-5-15(22)31)17(32)25-11(3)9-30/h9-14,16H,4-8H2,1-3H3,(H2,22,31)(H,25,32)(H,26,33)(H,34,35)(H3,23,24,27)(H2,28,29,36)
InChI Key IJWCGVPEDDQUDE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H36N8O7
Molecular Weight 512.60 g/mol
Exact Mass 512.27069552 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -2.72
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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(2S)-2-[(4S)-2-Amino-1,4,5,6-tetrahydro4-pyrimidinyl]-N-[[[(1S)-1- carboxy-3-methylbutyl]amino]carbonyl]glycyl-N1-[(1S)-1-methyl-2-ox

2D Structure

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2D Structure of 2-[[2-[[4-Amino-1-[(1-methyl-2-oxo-ethyl)carbamoyl]-4-oxo-butyl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxo-ethyl]carbamoylamino]-4-methyl-pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5738 57.38%
Caco-2 - 0.8880 88.80%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6558 65.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7215 72.15%
P-glycoprotein inhibitior + 0.5841 58.41%
P-glycoprotein substrate + 0.8491 84.91%
CYP3A4 substrate + 0.6427 64.27%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8602 86.02%
CYP3A4 inhibition - 0.9573 95.73%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.8647 86.47%
CYP2D6 inhibition - 0.9352 93.52%
CYP1A2 inhibition - 0.9042 90.42%
CYP2C8 inhibition - 0.6631 66.31%
CYP inhibitory promiscuity - 0.9953 99.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6547 65.47%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9529 95.29%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5946 59.46%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8455 84.55%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8060 80.60%
Acute Oral Toxicity (c) III 0.6032 60.32%
Estrogen receptor binding + 0.6512 65.12%
Androgen receptor binding + 0.5383 53.83%
Thyroid receptor binding + 0.5922 59.22%
Glucocorticoid receptor binding + 0.6992 69.92%
Aromatase binding + 0.5869 58.69%
PPAR gamma + 0.6262 62.62%
Honey bee toxicity - 0.8686 86.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.8612 86.12%

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
CHEMBL3837 P07711 Cathepsin L 99.27% 96.61%
CHEMBL2581 P07339 Cathepsin D 98.09% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.43% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 97.22% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.32% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.01% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.37% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.67% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.34% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.27% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.71% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.15% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.07% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.78% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.58% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.84% 95.71%
CHEMBL5028 O14672 ADAM10 87.26% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.23% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 86.05% 100.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 85.28% 98.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.76% 96.47%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 83.31% 93.85%
CHEMBL237 P41145 Kappa opioid receptor 82.76% 98.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.27% 96.21%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.74% 83.10%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.32% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.18% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.11% 94.33%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.04% 96.03%

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.
There are no matching plants.

Cross-Links

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PubChem 3211
LOTUS LTS0117200
wikiData Q77500350