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2-[[1-(3-decyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-phenylpropanoic acid

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 5a876069-5392-4d8c-866c-359976719537
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-[[1-(3-decyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical) CCCCCCCCCCC1=C(C(=O)N(C1)C(=O)C(C(C)C)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)O
SMILES (Isomeric) CCCCCCCCCCC1=C(C(=O)N(C1)C(=O)C(C(C)C)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)O
InChI InChI=1S/C29H43N3O6/c1-4-5-6-7-8-9-10-14-17-22-19-32(27(35)25(22)33)26(34)24(20(2)3)31-29(38)30-23(28(36)37)18-21-15-12-11-13-16-21/h11-13,15-16,20,23-24,33H,4-10,14,17-19H2,1-3H3,(H,36,37)(H2,30,31,38)
InChI Key BSVQYPWIIRMJLD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H43N3O6
Molecular Weight 529.70 g/mol
Exact Mass 529.31518610 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.72
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1-(3-decyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-phenylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9261 92.61%
Caco-2 - 0.8431 84.31%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7077 70.77%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8347 83.47%
P-glycoprotein inhibitior + 0.6351 63.51%
P-glycoprotein substrate + 0.6885 68.85%
CYP3A4 substrate + 0.6097 60.97%
CYP2C9 substrate + 0.8194 81.94%
CYP2D6 substrate - 0.8970 89.70%
CYP3A4 inhibition - 0.7018 70.18%
CYP2C9 inhibition - 0.7534 75.34%
CYP2C19 inhibition - 0.7350 73.50%
CYP2D6 inhibition - 0.9078 90.78%
CYP1A2 inhibition - 0.7954 79.54%
CYP2C8 inhibition - 0.6009 60.09%
CYP inhibitory promiscuity - 0.8046 80.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6014 60.14%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9431 94.31%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.8054 80.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6942 69.42%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.7026 70.26%
skin sensitisation - 0.8627 86.27%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5559 55.59%
Acute Oral Toxicity (c) III 0.6602 66.02%
Estrogen receptor binding + 0.7021 70.21%
Androgen receptor binding + 0.6959 69.59%
Thyroid receptor binding - 0.5476 54.76%
Glucocorticoid receptor binding + 0.6244 62.44%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6320 63.20%
Honey bee toxicity - 0.9494 94.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6350 63.50%
Fish aquatic toxicity + 0.9878 98.78%

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 99.86% 98.95%
CHEMBL4072 P07858 Cathepsin B 99.26% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 98.74% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 98.34% 83.82%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.65% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 93.30% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.79% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.64% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.36% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.91% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.04% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.07% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.69% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.00% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.92% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.24% 100.00%
CHEMBL268 P43235 Cathepsin K 86.36% 96.85%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.56% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.15% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.29% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 82.18% 90.20%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.18% 96.37%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.19% 96.47%
CHEMBL1781 P11387 DNA topoisomerase I 80.05% 97.00%

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 77987964
LOTUS LTS0085032
wikiData Q103816988