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3-[[1-[3-(4-Aminobutylamino)propylamino]-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 aab40f3e-6174-4d18-afcf-eae40fb11506
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-[3-(4-aminobutylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical) C1=CC(=CC=C1CC(C(=O)NCCCNCCCCN)NC(=O)C2C(O2)C(=O)O)O
SMILES (Isomeric) C1=CC(=CC=C1CC(C(=O)NCCCNCCCCN)NC(=O)C2C(O2)C(=O)O)O
InChI InChI=1S/C20H30N4O6/c21-8-1-2-9-22-10-3-11-23-18(26)15(12-13-4-6-14(25)7-5-13)24-19(27)16-17(30-16)20(28)29/h4-7,15-17,22,25H,1-3,8-12,21H2,(H,23,26)(H,24,27)(H,28,29)
InChI Key PRCZPOBZJVCPKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30N4O6
Molecular Weight 422.50 g/mol
Exact Mass 422.21653469 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[1-[3-(4-Aminobutylamino)propylamino]-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 - 0.6235 62.35%
Caco-2 - 0.9143 91.43%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Nucleus 0.4681 46.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9054 90.54%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6578 65.78%
P-glycoprotein inhibitior - 0.5086 50.86%
P-glycoprotein substrate + 0.7566 75.66%
CYP3A4 substrate + 0.5620 56.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7407 74.07%
CYP3A4 inhibition - 0.8645 86.45%
CYP2C9 inhibition - 0.9151 91.51%
CYP2C19 inhibition - 0.8574 85.74%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.7912 79.12%
CYP2C8 inhibition + 0.4536 45.36%
CYP inhibitory promiscuity - 0.9842 98.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6466 64.66%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9720 97.20%
Skin irritation - 0.7425 74.25%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7214 72.14%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.7651 76.51%
skin sensitisation - 0.8553 85.53%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8484 84.84%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8238 82.38%
Acute Oral Toxicity (c) III 0.6184 61.84%
Estrogen receptor binding + 0.5345 53.45%
Androgen receptor binding + 0.7725 77.25%
Thyroid receptor binding - 0.5197 51.97%
Glucocorticoid receptor binding - 0.4779 47.79%
Aromatase binding - 0.5486 54.86%
PPAR gamma + 0.7411 74.11%
Honey bee toxicity - 0.8852 88.52%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.6805 68.05%

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 98.79% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.42% 97.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.34% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 96.28% 90.20%
CHEMBL3891 P07384 Calpain 1 96.16% 93.04%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.95% 90.24%
CHEMBL2514 O95665 Neurotensin receptor 2 94.32% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.75% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.63% 91.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.41% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.75% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.87% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.72% 95.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.55% 89.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 87.75% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.38% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 85.24% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.19% 97.21%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.91% 85.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 84.79% 96.67%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.98% 92.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.10% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.85% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.55% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.71% 94.73%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.99% 82.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.16% 97.29%

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 9932007
LOTUS LTS0020147
wikiData Q104195276