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CID 139583658

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 7da91e03-3165-470f-b20b-ff2f0218f579
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name methyl N-[(2S)-2-[[(4S)-2-(6-chloro-4-hydroxy-1-methylindol-3-yl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-2-[(2R)-pyrrolidin-2-yl]acetyl]carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H26ClN5O6/c1-22(20(31)25-17(13-5-4-6-24-13)18(30)26-21(32)33-3)10-34-19(27-22)12-9-28(2)14-7-11(23)8-15(29)16(12)14/h7-9,13,17,24,29H,4-6,10H2,1-3H3,(H,25,31)(H,26,30,32)/t13-,17+,22+/m1/s1
InChI Key NUYCFHZSEIGQIQ-BUTRMIIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26ClN5O6
Molecular Weight 491.90 g/mol
Exact Mass 491.1571613 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139583658

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9436 94.36%
Caco-2 - 0.7634 76.34%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5875 58.75%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9191 91.91%
P-glycoprotein inhibitior + 0.6179 61.79%
P-glycoprotein substrate + 0.7733 77.33%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8136 81.36%
CYP3A4 inhibition - 0.7192 71.92%
CYP2C9 inhibition - 0.6657 66.57%
CYP2C19 inhibition - 0.6439 64.39%
CYP2D6 inhibition - 0.8071 80.71%
CYP1A2 inhibition - 0.6654 66.54%
CYP2C8 inhibition + 0.6887 68.87%
CYP inhibitory promiscuity - 0.8046 80.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5688 56.88%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9726 97.26%
Skin irritation - 0.7634 76.34%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8468 84.68%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5779 57.79%
Estrogen receptor binding + 0.6994 69.94%
Androgen receptor binding + 0.7375 73.75%
Thyroid receptor binding + 0.7040 70.40%
Glucocorticoid receptor binding + 0.5715 57.15%
Aromatase binding + 0.5868 58.68%
PPAR gamma + 0.6746 67.46%
Honey bee toxicity - 0.7364 73.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9316 93.16%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.16% 96.77%
CHEMBL2581 P07339 Cathepsin D 97.09% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.51% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.27% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.80% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.77% 92.62%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.62% 98.05%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.20% 99.15%
CHEMBL230 P35354 Cyclooxygenase-2 90.71% 89.63%
CHEMBL4208 P20618 Proteasome component C5 89.65% 90.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.09% 89.50%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.10% 80.96%
CHEMBL1937 Q92769 Histone deacetylase 2 87.53% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.45% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.98% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.90% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.75% 85.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.59% 95.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.36% 89.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 85.54% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.21% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.89% 97.25%
CHEMBL5028 O14672 ADAM10 84.14% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.91% 90.71%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.54% 97.31%
CHEMBL340 P08684 Cytochrome P450 3A4 82.42% 91.19%
CHEMBL1873 P00750 Tissue-type plasminogen activator 81.73% 93.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.68% 94.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.16% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.12% 95.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.18% 97.47%

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 139583658
LOTUS LTS0261056
wikiData Q75065148