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(2S,3S)-2-hydroxy-N-[(2S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

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 a79aebff-9836-4470-b685-43a9344b4bcf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (2S,3S)-2-hydroxy-N-[(2S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H39N3O6/c1-8-15(6)21(29)22(30)25-19(13(2)3)24(32)26-11-9-10-16(26)23(31)27-18(28)12-17(33-7)20(27)14(4)5/h12-16,19-21,29H,8-11H2,1-7H3,(H,25,30)/t15-,16-,19-,20-,21-/m0/s1
InChI Key IFLAJHXMNZWVBG-NHUSPQTBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H39N3O6
Molecular Weight 465.60 g/mol
Exact Mass 465.28388597 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.45
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S)-2-hydroxy-N-[(2S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5731 57.31%
Caco-2 - 0.6392 63.92%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7681 76.81%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior + 0.9092 90.92%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8721 87.21%
P-glycoprotein inhibitior + 0.5730 57.30%
P-glycoprotein substrate + 0.7446 74.46%
CYP3A4 substrate + 0.6332 63.32%
CYP2C9 substrate + 0.5951 59.51%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.7746 77.46%
CYP2C9 inhibition - 0.9045 90.45%
CYP2C19 inhibition - 0.8982 89.82%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.9130 91.30%
CYP2C8 inhibition - 0.7629 76.29%
CYP inhibitory promiscuity - 0.9797 97.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5826 58.26%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9664 96.64%
Skin irritation - 0.7612 76.12%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6314 63.14%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5688 56.88%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8626 86.26%
Acute Oral Toxicity (c) III 0.6707 67.07%
Estrogen receptor binding + 0.7078 70.78%
Androgen receptor binding + 0.5924 59.24%
Thyroid receptor binding + 0.6077 60.77%
Glucocorticoid receptor binding + 0.6596 65.96%
Aromatase binding - 0.5227 52.27%
PPAR gamma - 0.5218 52.18%
Honey bee toxicity - 0.8861 88.61%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.6893 68.93%

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 99.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.70% 94.45%
CHEMBL4072 P07858 Cathepsin B 94.02% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.33% 85.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.15% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.89% 95.89%
CHEMBL3202 P48147 Prolyl endopeptidase 92.70% 90.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.04% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.31% 99.18%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.57% 94.66%
CHEMBL4208 P20618 Proteasome component C5 89.32% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.19% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 87.61% 100.00%
CHEMBL3691 Q13822 Autotaxin 87.46% 96.39%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.23% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.64% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.46% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.15% 93.03%
CHEMBL2535 P11166 Glucose transporter 84.81% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.65% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.62% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.76% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.21% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.20% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.55% 91.19%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.54% 94.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.93% 96.25%

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 163189018
LOTUS LTS0227091
wikiData Q105112228