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2-[2-[[2-(6-chloro-4-hydroxy-1-methylindol-3-yl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]propanoylamino]-3-hydroxypropanoic acid

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 6d70e837-df11-4dce-ac38-cf1d9b074f8f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[2-[[2-(6-chloro-4-hydroxy-1-methylindol-3-yl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]propanoylamino]-3-hydroxypropanoic acid
SMILES (Canonical) CC(C(=O)NC(CO)C(=O)O)NC(=O)C1(COC(=N1)C2=CN(C3=C2C(=CC(=C3)Cl)O)C)C
SMILES (Isomeric) CC(C(=O)NC(CO)C(=O)O)NC(=O)C1(COC(=N1)C2=CN(C3=C2C(=CC(=C3)Cl)O)C)C
InChI InChI=1S/C20H23ClN4O7/c1-9(16(28)23-12(7-26)18(29)30)22-19(31)20(2)8-32-17(24-20)11-6-25(3)13-4-10(21)5-14(27)15(11)13/h4-6,9,12,26-27H,7-8H2,1-3H3,(H,22,31)(H,23,28)(H,29,30)
InChI Key NKNDHRJPCHKCQG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H23ClN4O7
Molecular Weight 466.90 g/mol
Exact Mass 466.1255268 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[2-(6-chloro-4-hydroxy-1-methylindol-3-yl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]propanoylamino]-3-hydroxypropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9155 91.55%
Caco-2 - 0.7907 79.07%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.5836 58.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5566 55.66%
P-glycoprotein inhibitior - 0.6099 60.99%
P-glycoprotein substrate + 0.6561 65.61%
CYP3A4 substrate + 0.6527 65.27%
CYP2C9 substrate - 0.7869 78.69%
CYP2D6 substrate - 0.8875 88.75%
CYP3A4 inhibition - 0.9090 90.90%
CYP2C9 inhibition - 0.7118 71.18%
CYP2C19 inhibition - 0.7136 71.36%
CYP2D6 inhibition - 0.8358 83.58%
CYP1A2 inhibition - 0.7095 70.95%
CYP2C8 inhibition + 0.4545 45.45%
CYP inhibitory promiscuity - 0.8830 88.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5544 55.44%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9734 97.34%
Skin irritation - 0.7702 77.02%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4453 44.53%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5487 54.87%
skin sensitisation - 0.8434 84.34%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5848 58.48%
Acute Oral Toxicity (c) III 0.5853 58.53%
Estrogen receptor binding + 0.6068 60.68%
Androgen receptor binding + 0.7132 71.32%
Thyroid receptor binding + 0.6918 69.18%
Glucocorticoid receptor binding + 0.5862 58.62%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5815 58.15%
Honey bee toxicity - 0.8198 81.98%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6267 62.67%
Fish aquatic toxicity + 0.7876 78.76%

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 99.15% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.52% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.41% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.03% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.01% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.51% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.56% 92.29%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.37% 99.15%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.00% 93.10%
CHEMBL230 P35354 Cyclooxygenase-2 92.67% 89.63%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.67% 95.17%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 90.56% 97.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.50% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 90.10% 83.82%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.20% 98.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.71% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.18% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.47% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.13% 85.14%
CHEMBL1873 P00750 Tissue-type plasminogen activator 85.01% 93.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.41% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 84.19% 94.73%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 83.76% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.30% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.15% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.27% 93.56%
CHEMBL5028 O14672 ADAM10 82.08% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.06% 89.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.38% 96.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.06% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.05% 99.17%

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 75165290
LOTUS LTS0050493
wikiData Q104172595