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3-[[1-(5-Aminopentylamino)-3-(4-hydroxyphenyl)-1-oxopropan-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 782097c8-a7ae-4c75-b949-650f31648c0b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
IUPAC Name 3-[[1-(5-aminopentylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H25N3O6/c19-8-2-1-3-9-20-16(23)13(10-11-4-6-12(22)7-5-11)21-17(24)14-15(27-14)18(25)26/h4-7,13-15,22H,1-3,8-10,19H2,(H,20,23)(H,21,24)(H,25,26)
InChI Key VZJCKILHZOQLQT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H25N3O6
Molecular Weight 379.40 g/mol
Exact Mass 379.17433553 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[1-(5-Aminopentylamino)-3-(4-hydroxyphenyl)-1-oxopropan-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 + 0.5474 54.74%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5557 55.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9262 92.62%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7869 78.69%
P-glycoprotein inhibitior - 0.6631 66.31%
P-glycoprotein substrate + 0.6470 64.70%
CYP3A4 substrate + 0.5424 54.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7515 75.15%
CYP3A4 inhibition - 0.8162 81.62%
CYP2C9 inhibition - 0.9259 92.59%
CYP2C19 inhibition - 0.8337 83.37%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.7831 78.31%
CYP2C8 inhibition - 0.5813 58.13%
CYP inhibitory promiscuity - 0.9828 98.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6190 61.90%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9812 98.12%
Skin irritation - 0.7414 74.14%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6776 67.76%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.7151 71.51%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8706 87.06%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8097 80.97%
Acute Oral Toxicity (c) III 0.6381 63.81%
Estrogen receptor binding + 0.5293 52.93%
Androgen receptor binding + 0.7853 78.53%
Thyroid receptor binding - 0.5643 56.43%
Glucocorticoid receptor binding + 0.5884 58.84%
Aromatase binding + 0.5376 53.76%
PPAR gamma + 0.6764 67.64%
Honey bee toxicity - 0.8927 89.27%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.6051 60.51%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.91% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 96.53% 90.20%
CHEMBL3891 P07384 Calpain 1 95.70% 93.04%
CHEMBL2514 O95665 Neurotensin receptor 2 94.31% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.66% 90.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.94% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.66% 97.21%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.64% 97.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.68% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.08% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.43% 94.45%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.51% 89.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.37% 95.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.37% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.26% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.13% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.74% 85.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.47% 89.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.37% 91.19%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.96% 96.67%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.82% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.38% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.34% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.13% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.93% 82.86%
CHEMBL3401 O75469 Pregnane X receptor 81.86% 94.73%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 81.38% 96.67%

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 9896823
LOTUS LTS0012041
wikiData Q104200025