N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]butyl]propanediamide

Details

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Internal ID 1bcb1a9d-82ef-4845-9695-6519194090b3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]butyl]propanediamide
SMILES (Canonical) COC1=C(C=CC(=C1)CC(=O)NCCCCNC(=O)CC(=O)NCCC(=O)C2=CC=CC=C2N)O
SMILES (Isomeric) COC1=C(C=CC(=C1)CC(=O)NCCCCNC(=O)CC(=O)NCCC(=O)C2=CC=CC=C2N)O
InChI InChI=1S/C25H32N4O6/c1-35-22-14-17(8-9-21(22)31)15-23(32)27-11-4-5-12-28-24(33)16-25(34)29-13-10-20(30)18-6-2-3-7-19(18)26/h2-3,6-9,14,31H,4-5,10-13,15-16,26H2,1H3,(H,27,32)(H,28,33)(H,29,34)
InChI Key LWUAWGAZJRITSG-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32N4O6
Molecular Weight 484.50 g/mol
Exact Mass 484.23218475 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]butyl]propanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6789 67.89%
Caco-2 - 0.8493 84.93%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.5136 51.36%
OATP2B1 inhibitior - 0.8512 85.12%
OATP1B1 inhibitior + 0.9070 90.70%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7613 76.13%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate + 0.6687 66.87%
CYP3A4 substrate + 0.5931 59.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7524 75.24%
CYP3A4 inhibition - 0.5731 57.31%
CYP2C9 inhibition - 0.8199 81.99%
CYP2C19 inhibition - 0.6821 68.21%
CYP2D6 inhibition - 0.8232 82.32%
CYP1A2 inhibition - 0.7840 78.40%
CYP2C8 inhibition + 0.8298 82.98%
CYP inhibitory promiscuity - 0.8338 83.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6710 67.10%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9481 94.81%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5206 52.06%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6397 63.97%
skin sensitisation - 0.9189 91.89%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5802 58.02%
Acute Oral Toxicity (c) III 0.7250 72.50%
Estrogen receptor binding + 0.5756 57.56%
Androgen receptor binding + 0.6949 69.49%
Thyroid receptor binding - 0.5350 53.50%
Glucocorticoid receptor binding - 0.5209 52.09%
Aromatase binding + 0.5244 52.44%
PPAR gamma + 0.6347 63.47%
Honey bee toxicity - 0.8107 81.07%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.6957 69.57%

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 99.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.82% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.77% 99.17%
CHEMBL2535 P11166 Glucose transporter 95.59% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 94.89% 90.20%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.00% 90.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.20% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.22% 95.56%
CHEMBL2321614 Q9NPC2 Potassium channel subfamily K member 9 88.96% 80.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.55% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.59% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.84% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.74% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.48% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 82.25% 94.73%

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.
Pentanema britannicum

Cross-Links

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PubChem 10390615
NPASS NPC64343
LOTUS LTS0139889
wikiData Q105158597