(2-Benzamido-3-phenylpropanoyl) 2-benzamido-3-phenylpropanoate

Details

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Internal ID 33aba860-8fab-48bb-a109-2df164b95e67
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name (2-benzamido-3-phenylpropanoyl) 2-benzamido-3-phenylpropanoate
SMILES (Canonical) C1=CC=C(C=C1)CC(C(=O)OC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4
SMILES (Isomeric) C1=CC=C(C=C1)CC(C(=O)OC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4
InChI InChI=1S/C32H28N2O5/c35-29(25-17-9-3-10-18-25)33-27(21-23-13-5-1-6-14-23)31(37)39-32(38)28(22-24-15-7-2-8-16-24)34-30(36)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2,(H,33,35)(H,34,36)
InChI Key ZNIWDDMJHDNRAC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H28N2O5
Molecular Weight 520.60 g/mol
Exact Mass 520.19982200 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.14
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2-Benzamido-3-phenylpropanoyl) 2-benzamido-3-phenylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9270 92.70%
Caco-2 - 0.8038 80.38%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7580 75.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9502 95.02%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9197 91.97%
P-glycoprotein inhibitior + 0.7831 78.31%
P-glycoprotein substrate - 0.8626 86.26%
CYP3A4 substrate - 0.5611 56.11%
CYP2C9 substrate - 0.8156 81.56%
CYP2D6 substrate - 0.8080 80.80%
CYP3A4 inhibition - 0.6953 69.53%
CYP2C9 inhibition - 0.8109 81.09%
CYP2C19 inhibition - 0.8731 87.31%
CYP2D6 inhibition - 0.8248 82.48%
CYP1A2 inhibition - 0.8320 83.20%
CYP2C8 inhibition - 0.7697 76.97%
CYP inhibitory promiscuity + 0.5278 52.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6224 62.24%
Carcinogenicity (trinary) Non-required 0.6732 67.32%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.8523 85.23%
Skin corrosion - 0.9803 98.03%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8552 85.52%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9569 95.69%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5336 53.36%
Acute Oral Toxicity (c) III 0.6256 62.56%
Estrogen receptor binding + 0.5809 58.09%
Androgen receptor binding + 0.7017 70.17%
Thyroid receptor binding - 0.5974 59.74%
Glucocorticoid receptor binding - 0.5968 59.68%
Aromatase binding - 0.6980 69.80%
PPAR gamma + 0.5773 57.73%
Honey bee toxicity - 0.9169 91.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9089 90.89%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.85% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 94.25% 90.20%
CHEMBL2581 P07339 Cathepsin D 93.90% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.00% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.55% 100.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.93% 89.33%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 86.60% 87.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.41% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.25% 95.56%
CHEMBL3891 P07384 Calpain 1 85.29% 93.04%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.68% 94.23%
CHEMBL2535 P11166 Glucose transporter 82.39% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.70% 95.50%

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.
Grangea maderaspatana

Cross-Links

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PubChem 162932972
LOTUS LTS0275329
wikiData Q105380082