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(2E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide

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 a1f8f961-0fe6-4d90-b0a3-6768dd9f37c0
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (2E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
SMILES (Canonical) C1=CC(=C(C=C1CC(=NO)C(=O)NCCC2=CC(=C(C(=C2)Br)OCCCN)Br)Br)O
SMILES (Isomeric) C1=CC(=C(C=C1C/C(=N\O)/C(=O)NCCC2=CC(=C(C(=C2)Br)OCCCN)Br)Br)O
InChI InChI=1S/C20H22Br3N3O4/c21-14-8-12(2-3-18(14)27)11-17(26-29)20(28)25-6-4-13-9-15(22)19(16(23)10-13)30-7-1-5-24/h2-3,8-10,27,29H,1,4-7,11,24H2,(H,25,28)/b26-17+
InChI Key OWYYEOVMRLIKEK-YZSQISJMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22Br3N3O4
Molecular Weight 608.10 g/mol
Exact Mass 606.91399 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.14
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9616 96.16%
Caco-2 - 0.8803 88.03%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7321 73.21%
OATP2B1 inhibitior + 0.5722 57.22%
OATP1B1 inhibitior + 0.9179 91.79%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6959 69.59%
P-glycoprotein inhibitior - 0.5324 53.24%
P-glycoprotein substrate + 0.5111 51.11%
CYP3A4 substrate + 0.5792 57.92%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.7327 73.27%
CYP3A4 inhibition - 0.5948 59.48%
CYP2C9 inhibition - 0.6889 68.89%
CYP2C19 inhibition - 0.5130 51.30%
CYP2D6 inhibition - 0.7419 74.19%
CYP1A2 inhibition + 0.5378 53.78%
CYP2C8 inhibition + 0.7399 73.99%
CYP inhibitory promiscuity + 0.6559 65.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6121 61.21%
Carcinogenicity (trinary) Non-required 0.5895 58.95%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.7694 76.94%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4081 40.81%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8347 83.47%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9269 92.69%
Acute Oral Toxicity (c) III 0.6504 65.04%
Estrogen receptor binding + 0.8523 85.23%
Androgen receptor binding + 0.8364 83.64%
Thyroid receptor binding + 0.6460 64.60%
Glucocorticoid receptor binding + 0.7119 71.19%
Aromatase binding + 0.7743 77.43%
PPAR gamma + 0.8213 82.13%
Honey bee toxicity - 0.8843 88.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5603 56.03%
Fish aquatic toxicity + 0.7033 70.33%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.41% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.34% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 93.99% 94.01%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.84% 90.24%
CHEMBL2581 P07339 Cathepsin D 92.68% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.14% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.78% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.92% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 89.59% 94.73%
CHEMBL4208 P20618 Proteasome component C5 89.04% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.91% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.56% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.49% 92.88%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.74% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.73% 97.29%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.38% 89.34%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.13% 94.42%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.00% 97.21%
CHEMBL2535 P11166 Glucose transporter 82.22% 98.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.88% 94.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.92% 93.81%
CHEMBL3891 P07384 Calpain 1 80.84% 93.04%

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 10326365
LOTUS LTS0088177
wikiData Q105202416