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Atroviridetide

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 834fe0bd-a9af-41af-b022-b894e5c0d4b7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 3-hydroxybutan-2-yl 4-[3-(5-butan-2-yl-1-methyl-3,6-dioxopiperazin-2-yl)propylamino]-4-oxobutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H35N3O6/c1-6-12(2)18-20(28)23(5)15(19(27)22-18)8-7-11-21-16(25)9-10-17(26)29-14(4)13(3)24/h12-15,18,24H,6-11H2,1-5H3,(H,21,25)(H,22,27)
InChI Key RFBQJBJKMWJKTH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H35N3O6
Molecular Weight 413.50 g/mol
Exact Mass 413.25258584 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.35
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Atroviridetide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6480 64.80%
Caco-2 - 0.7409 74.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6375 63.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8446 84.46%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8269 82.69%
P-glycoprotein inhibitior - 0.5174 51.74%
P-glycoprotein substrate + 0.7562 75.62%
CYP3A4 substrate + 0.5878 58.78%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8499 84.99%
CYP3A4 inhibition - 0.9313 93.13%
CYP2C9 inhibition - 0.8335 83.35%
CYP2C19 inhibition - 0.8863 88.63%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.9461 94.61%
CYP2C8 inhibition - 0.8100 81.00%
CYP inhibitory promiscuity - 0.9820 98.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6576 65.76%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9654 96.54%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5727 57.27%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5749 57.49%
skin sensitisation - 0.9134 91.34%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4591 45.91%
Acute Oral Toxicity (c) III 0.6561 65.61%
Estrogen receptor binding - 0.5885 58.85%
Androgen receptor binding - 0.6383 63.83%
Thyroid receptor binding - 0.4883 48.83%
Glucocorticoid receptor binding - 0.5779 57.79%
Aromatase binding - 0.6250 62.50%
PPAR gamma + 0.5774 57.74%
Honey bee toxicity - 0.8587 85.87%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity - 0.6491 64.91%

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 99.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.28% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.89% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 92.89% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 92.57% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.01% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.22% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.86% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 90.45% 90.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.24% 94.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.62% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.99% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.81% 97.25%
CHEMBL202 P00374 Dihydrofolate reductase 87.75% 89.92%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.49% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.24% 94.66%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.88% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 85.31% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.97% 96.90%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.85% 92.12%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.79% 94.00%
CHEMBL4072 P07858 Cathepsin B 83.05% 93.67%
CHEMBL4208 P20618 Proteasome component C5 82.53% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.61% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.49% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.31% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.16% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 80.85% 98.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.73% 98.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.57% 93.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.45% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.16% 92.88%

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 139585598
LOTUS LTS0145546
wikiData Q77483187