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[7,7-Dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylbutoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[3-acetyloxy-4-(butanoylamino)-5-methylhexanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate

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 fb57061e-1b8b-4f7a-8fb0-ee9b19748596
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [7,7-dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylbutoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[3-acetyloxy-4-(butanoylamino)-5-methylhexanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
SMILES (Canonical) CCCC(=O)NC(C(C)C)C(CC(=O)OCC(C1=NC(=CS1)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C2=NC(=CS2)C(=O)OC)C(C)(CC)O)O)OC(=O)C
SMILES (Isomeric) CCCC(=O)NC(C(C)C)C(CC(=O)OCC(C1=NC(=CS1)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C2=NC(=CS2)C(=O)OC)C(C)(CC)O)O)OC(=O)C
InChI InChI=1S/C38H55Cl2N3O13S2/c1-10-13-28(46)43-30(20(3)4)27(54-22(6)44)16-29(47)53-17-25(45)32-41-24(19-57-32)36(50)55-26(14-12-15-38(8,39)40)21(5)34(48)56-31(37(7,51)11-2)33-42-23(18-58-33)35(49)52-9/h18-21,25-27,30-31,45,51H,10-17H2,1-9H3,(H,43,46)
InChI Key VDFRHOQVEAPBIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H55Cl2N3O13S2
Molecular Weight 896.90 g/mol
Exact Mass 895.2553366 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.20
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7,7-Dichloro-1-[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylbutoxy]-2-methyl-1-oxooctan-3-yl] 2-[2-[3-acetyloxy-4-(butanoylamino)-5-methylhexanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9313 93.13%
Caco-2 - 0.8511 85.11%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6444 64.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9665 96.65%
P-glycoprotein inhibitior + 0.7673 76.73%
P-glycoprotein substrate + 0.8064 80.64%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate + 0.8058 80.58%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.5122 51.22%
CYP2C9 inhibition - 0.6914 69.14%
CYP2C19 inhibition - 0.5788 57.88%
CYP2D6 inhibition - 0.8792 87.92%
CYP1A2 inhibition - 0.6815 68.15%
CYP2C8 inhibition + 0.7809 78.09%
CYP inhibitory promiscuity - 0.7029 70.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6638 66.38%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7804 78.04%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4626 46.26%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5218 52.18%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6476 64.76%
Acute Oral Toxicity (c) III 0.6169 61.69%
Estrogen receptor binding + 0.8348 83.48%
Androgen receptor binding + 0.6756 67.56%
Thyroid receptor binding + 0.5859 58.59%
Glucocorticoid receptor binding + 0.7163 71.63%
Aromatase binding + 0.6627 66.27%
PPAR gamma + 0.7709 77.09%
Honey bee toxicity - 0.7343 73.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8991 89.91%

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 99.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.17% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 95.22% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.99% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.91% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.53% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.11% 97.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.38% 92.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.21% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.13% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.07% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.50% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.24% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.14% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 85.00% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.34% 85.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.27% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.20% 92.62%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.11% 95.93%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.52% 89.34%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.46% 92.68%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 82.18% 93.85%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.98% 97.25%

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 73092721
LOTUS LTS0262182
wikiData Q104199248