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benzyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-[2-(3-phenylmethoxyphenyl)hydrazinyl]pentanoate

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 41d2e088-f7da-42b6-b53c-4401ca1736e6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives
IUPAC Name benzyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-[2-(3-phenylmethoxyphenyl)hydrazinyl]pentanoate
SMILES (Canonical) C1=CC=C(C=C1)COC2=CC=CC(=C2)NNC(=O)CCC(C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
SMILES (Isomeric) C1=CC=C(C=C1)COC2=CC=CC(=C2)NNC(=O)CC[C@@H](C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI InChI=1S/C33H33N3O6/c37-31(36-35-28-17-10-18-29(21-28)40-22-25-11-4-1-5-12-25)20-19-30(32(38)41-23-26-13-6-2-7-14-26)34-33(39)42-24-27-15-8-3-9-16-27/h1-18,21,30,35H,19-20,22-24H2,(H,34,39)(H,36,37)/t30-/m0/s1
InChI Key UNBCLNDLTZGOIX-PMERELPUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H33N3O6
Molecular Weight 567.60 g/mol
Exact Mass 567.23693578 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of benzyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-[2-(3-phenylmethoxyphenyl)hydrazinyl]pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8897 88.97%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8892 88.92%
OATP2B1 inhibitior - 0.5680 56.80%
OATP1B1 inhibitior + 0.8986 89.86%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9739 97.39%
P-glycoprotein inhibitior + 0.8894 88.94%
P-glycoprotein substrate - 0.8615 86.15%
CYP3A4 substrate + 0.6061 60.61%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.7557 75.57%
CYP3A4 inhibition - 0.9437 94.37%
CYP2C9 inhibition - 0.8362 83.62%
CYP2C19 inhibition + 0.6285 62.85%
CYP2D6 inhibition - 0.9007 90.07%
CYP1A2 inhibition - 0.7417 74.17%
CYP2C8 inhibition + 0.4529 45.29%
CYP inhibitory promiscuity - 0.5692 56.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5290 52.90%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9571 95.71%
Skin irritation - 0.8084 80.84%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8923 89.23%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5586 55.86%
skin sensitisation - 0.9145 91.45%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7591 75.91%
Acute Oral Toxicity (c) III 0.6926 69.26%
Estrogen receptor binding + 0.6958 69.58%
Androgen receptor binding + 0.6498 64.98%
Thyroid receptor binding + 0.5224 52.24%
Glucocorticoid receptor binding + 0.5422 54.22%
Aromatase binding - 0.6480 64.80%
PPAR gamma + 0.7833 78.33%
Honey bee toxicity - 0.7954 79.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9689 96.89%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.07% 99.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 95.01% 92.67%
CHEMBL221 P23219 Cyclooxygenase-1 94.83% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.14% 98.95%
CHEMBL2535 P11166 Glucose transporter 93.58% 98.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.55% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.39% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.09% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.07% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.85% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.94% 94.23%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.42% 97.23%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.81% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.45% 95.89%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.11% 97.53%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.39% 97.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.10% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.83% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.69% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.53% 100.00%
CHEMBL3891 P07384 Calpain 1 83.41% 93.04%
CHEMBL3761 Q9HCG7 Beta-glucosidase 83.06% 99.00%
CHEMBL240 Q12809 HERG 82.61% 89.76%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.78% 93.81%
CHEMBL340 P08684 Cytochrome P450 3A4 81.43% 91.19%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.17% 82.86%
CHEMBL3401 O75469 Pregnane X receptor 81.13% 94.73%

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 49863076
LOTUS LTS0254639
wikiData Q105275884