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N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanamide

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 af9474a1-85ba-402c-b797-84132c3e6fef
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanamide
SMILES (Canonical) CNC(CC1=CC(=C(C(=C1)Br)OC)Br)C(=O)NCCCOC2=C(C=C(C=C2Br)CCN(C)C)Br
SMILES (Isomeric) CNC(CC1=CC(=C(C(=C1)Br)OC)Br)C(=O)NCCCOC2=C(C=C(C=C2Br)CCN(C)C)Br
InChI InChI=1S/C24H31Br4N3O3/c1-29-21(14-16-12-17(25)22(33-4)18(26)13-16)24(32)30-7-5-9-34-23-19(27)10-15(11-20(23)28)6-8-31(2)3/h10-13,21,29H,5-9,14H2,1-4H3,(H,30,32)
InChI Key JQPKMCKGRRFSFB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H31Br4N3O3
Molecular Weight 729.10 g/mol
Exact Mass 728.90579 g/mol
Topological Polar Surface Area (TPSA) 62.80 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.57
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9810 98.10%
Caco-2 - 0.6799 67.99%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7568 75.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9440 94.40%
P-glycoprotein inhibitior + 0.7133 71.33%
P-glycoprotein substrate + 0.6511 65.11%
CYP3A4 substrate + 0.6821 68.21%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate + 0.5088 50.88%
CYP3A4 inhibition - 0.6575 65.75%
CYP2C9 inhibition - 0.8053 80.53%
CYP2C19 inhibition - 0.6405 64.05%
CYP2D6 inhibition - 0.5324 53.24%
CYP1A2 inhibition - 0.5682 56.82%
CYP2C8 inhibition - 0.6147 61.47%
CYP inhibitory promiscuity - 0.5232 52.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7959 79.59%
Carcinogenicity (trinary) Non-required 0.6539 65.39%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9594 95.94%
Skin irritation - 0.7705 77.05%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9289 92.89%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9729 97.29%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.6266 62.66%
Androgen receptor binding + 0.5463 54.63%
Thyroid receptor binding + 0.5782 57.82%
Glucocorticoid receptor binding - 0.5208 52.08%
Aromatase binding - 0.5585 55.85%
PPAR gamma + 0.5918 59.18%
Honey bee toxicity - 0.7795 77.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5452 54.52%
Fish aquatic toxicity + 0.9359 93.59%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.60% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.32% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.97% 91.11%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 89.37% 89.33%
CHEMBL3401 O75469 Pregnane X receptor 88.47% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 88.15% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.39% 90.71%
CHEMBL2535 P11166 Glucose transporter 86.01% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.93% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.87% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.81% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.45% 94.45%
CHEMBL4208 P20618 Proteasome component C5 84.79% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.15% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.90% 97.21%
CHEMBL3891 P07384 Calpain 1 82.69% 93.04%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.52% 89.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.16% 98.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.72% 96.25%
CHEMBL2885 P07451 Carbonic anhydrase III 81.05% 87.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.78% 96.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.42% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.28% 94.33%

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 182949
LOTUS LTS0100324
wikiData Q105133579