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Methyl 2-[[2-[2-[2-[2-[1-[(2-methoxyimino-3-methylbutanoyl)amino]-2-methylpropyl]-1,3-oxazol-4-yl]-5-methyl-1,3-oxazol-4-yl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-3-methylpentanoate

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 75aa89e4-af61-4616-9104-cd7bef4c5a6d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name methyl 2-[[2-[2-[2-[2-[1-[(2-methoxyimino-3-methylbutanoyl)amino]-2-methylpropyl]-1,3-oxazol-4-yl]-5-methyl-1,3-oxazol-4-yl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-3-methylpentanoate
SMILES (Canonical) CCC(C)C(C(=O)OC)NC(=O)C1=C(OC(=N1)C2=CSC(=N2)C3=C(OC(=N3)C4=COC(=N4)C(C(C)C)NC(=O)C(=NOC)C(C)C)C)C
SMILES (Isomeric) CCC(C)C(C(=O)OC)NC(=O)C1=C(OC(=N1)C2=CSC(=N2)C3=C(OC(=N3)C4=COC(=N4)C(C(C)C)NC(=O)C(=NOC)C(C)C)C)C
InChI InChI=1S/C32H41N7O8S/c1-11-16(6)23(32(42)43-9)36-27(41)24-17(7)46-29(37-24)20-13-48-31(34-20)25-18(8)47-28(38-25)19-12-45-30(33-19)22(15(4)5)35-26(40)21(14(2)3)39-44-10/h12-16,22-23H,11H2,1-10H3,(H,35,40)(H,36,41)
InChI Key RLEKJHOJOZAHJF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41N7O8S
Molecular Weight 683.80 g/mol
Exact Mass 683.27373247 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.51
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[[2-[2-[2-[2-[1-[(2-methoxyimino-3-methylbutanoyl)amino]-2-methylpropyl]-1,3-oxazol-4-yl]-5-methyl-1,3-oxazol-4-yl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-3-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8409 84.09%
Caco-2 - 0.8464 84.64%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5881 58.81%
OATP2B1 inhibitior + 0.7169 71.69%
OATP1B1 inhibitior + 0.8492 84.92%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9435 94.35%
P-glycoprotein inhibitior + 0.7718 77.18%
P-glycoprotein substrate + 0.6180 61.80%
CYP3A4 substrate + 0.6693 66.93%
CYP2C9 substrate - 0.5958 59.58%
CYP2D6 substrate - 0.8785 87.85%
CYP3A4 inhibition - 0.8407 84.07%
CYP2C9 inhibition - 0.6261 62.61%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8906 89.06%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.6739 67.39%
CYP inhibitory promiscuity - 0.6737 67.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6743 67.43%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9173 91.73%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6979 69.79%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6909 69.09%
skin sensitisation - 0.8316 83.16%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.5983 59.83%
Acute Oral Toxicity (c) III 0.4634 46.34%
Estrogen receptor binding + 0.7928 79.28%
Androgen receptor binding + 0.7096 70.96%
Thyroid receptor binding + 0.6377 63.77%
Glucocorticoid receptor binding + 0.6809 68.09%
Aromatase binding + 0.6855 68.55%
PPAR gamma + 0.7062 70.62%
Honey bee toxicity - 0.7255 72.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9629 96.29%

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
CHEMBL1293294 P51151 Ras-related protein Rab-9A 99.40% 87.67%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 96.65% 90.75%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.96% 81.11%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 95.36% 95.39%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 92.20% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.99% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.18% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.86% 96.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 90.09% 92.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.63% 97.53%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.88% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.71% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.56% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 87.24% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.71% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.65% 90.71%
CHEMBL4208 P20618 Proteasome component C5 84.88% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.03% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.50% 97.21%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.34% 85.30%
CHEMBL1977 P11473 Vitamin D receptor 81.28% 99.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.17% 85.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.00% 100.00%
CHEMBL3691 Q13822 Autotaxin 80.78% 96.39%

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 163061627
LOTUS LTS0149707
wikiData Q104196712