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N-[3-[2-bromo-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyl]-6-iodophenoxy]propyl]-3-methylbut-2-enamide

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 49f2728c-47f5-41cc-b4d5-6751a640af97
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenylacetamides
IUPAC Name N-[3-[2-bromo-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyl]-6-iodophenoxy]propyl]-3-methylbut-2-enamide
SMILES (Canonical) CC(=CC(=O)NCCCOC1=C(C=C(C=C1I)CCNC(=O)CC2=CC=C(C=C2)O)Br)C
SMILES (Isomeric) CC(=CC(=O)NCCCOC1=C(C=C(C=C1I)CCNC(=O)CC2=CC=C(C=C2)O)Br)C
InChI InChI=1S/C24H28BrIN2O4/c1-16(2)12-22(30)27-9-3-11-32-24-20(25)13-18(14-21(24)26)8-10-28-23(31)15-17-4-6-19(29)7-5-17/h4-7,12-14,29H,3,8-11,15H2,1-2H3,(H,27,30)(H,28,31)
InChI Key YXQGQRPZFALXGL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H28BrIN2O4
Molecular Weight 615.30 g/mol
Exact Mass 614.02772 g/mol
Topological Polar Surface Area (TPSA) 87.70 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-[2-bromo-4-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyl]-6-iodophenoxy]propyl]-3-methylbut-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9735 97.35%
Caco-2 - 0.7551 75.51%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.9412 94.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8319 83.19%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.8272 82.72%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5785 57.85%
P-glycoprotein inhibitior + 0.7238 72.38%
P-glycoprotein substrate + 0.6436 64.36%
CYP3A4 substrate + 0.6514 65.14%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.8431 84.31%
CYP3A4 inhibition + 0.6704 67.04%
CYP2C9 inhibition - 0.6764 67.64%
CYP2C19 inhibition - 0.5730 57.30%
CYP2D6 inhibition - 0.7773 77.73%
CYP1A2 inhibition - 0.5662 56.62%
CYP2C8 inhibition + 0.9121 91.21%
CYP inhibitory promiscuity + 0.6233 62.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7770 77.70%
Carcinogenicity (trinary) Non-required 0.6166 61.66%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9481 94.81%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6854 68.54%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8488 84.88%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8090 80.90%
Acute Oral Toxicity (c) III 0.6376 63.76%
Estrogen receptor binding + 0.7942 79.42%
Androgen receptor binding + 0.9352 93.52%
Thyroid receptor binding + 0.6823 68.23%
Glucocorticoid receptor binding + 0.5979 59.79%
Aromatase binding + 0.6239 62.39%
PPAR gamma + 0.7108 71.08%
Honey bee toxicity - 0.8080 80.80%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9898 98.98%

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 99.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.78% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.46% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 92.94% 85.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.77% 89.67%
CHEMBL2535 P11166 Glucose transporter 90.31% 98.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.56% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.10% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.00% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.98% 97.21%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.39% 89.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.36% 94.75%
CHEMBL2039 P27338 Monoamine oxidase B 85.31% 92.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.26% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.72% 96.00%
CHEMBL4208 P20618 Proteasome component C5 84.11% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.86% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.37% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL3891 P07384 Calpain 1 82.92% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.87% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.77% 86.33%

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 21773487
LOTUS LTS0072260
wikiData Q105368088