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3-[[1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic 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 a14703ef-5ac8-4fe2-8536-224167637aa5
Taxonomy Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Imidazolyl carboxylic acids and derivatives
IUPAC Name 3-[[1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H25N5O5/c1-8(2)6-10(21-14(23)11-12(26-11)15(24)25)13(22)18-5-3-4-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)
InChI Key ANTVWDOUZRJATD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H25N5O5
Molecular Weight 367.40 g/mol
Exact Mass 367.18556891 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.58
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7711 77.11%
Caco-2 - 0.8357 83.57%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4729 47.29%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8953 89.53%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.9409 94.09%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5129 51.29%
P-glycoprotein inhibitior - 0.7562 75.62%
P-glycoprotein substrate + 0.8143 81.43%
CYP3A4 substrate + 0.5595 55.95%
CYP2C9 substrate + 0.5696 56.96%
CYP2D6 substrate - 0.8914 89.14%
CYP3A4 inhibition - 0.8692 86.92%
CYP2C9 inhibition - 0.8325 83.25%
CYP2C19 inhibition - 0.8158 81.58%
CYP2D6 inhibition - 0.9132 91.32%
CYP1A2 inhibition - 0.8188 81.88%
CYP2C8 inhibition - 0.6833 68.33%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5582 55.82%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9874 98.74%
Skin irritation - 0.7701 77.01%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5418 54.18%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8454 84.54%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9148 91.48%
Acute Oral Toxicity (c) III 0.5883 58.83%
Estrogen receptor binding - 0.5942 59.42%
Androgen receptor binding - 0.4847 48.47%
Thyroid receptor binding + 0.6346 63.46%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5664 56.64%
PPAR gamma + 0.5439 54.39%
Honey bee toxicity - 0.9200 92.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.5723 57.23%

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 98.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.50% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.84% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.12% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 94.09% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.62% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.50% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.95% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.81% 97.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.66% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.34% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.08% 97.21%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.59% 90.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.46% 89.67%
CHEMBL5028 O14672 ADAM10 87.78% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.78% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.95% 98.05%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.64% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.53% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 85.48% 98.59%
CHEMBL226 P30542 Adenosine A1 receptor 84.81% 95.93%
CHEMBL3891 P07384 Calpain 1 84.55% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.91% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.31% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.21% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL2514 O95665 Neurotensin receptor 2 82.46% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.74% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.55% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.40% 96.95%

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 85140593
LOTUS LTS0051544
wikiData Q103816271