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2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic 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 ad08207b-c0f5-4e60-8dd8-a60a5741641c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical) CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCS(=O)C)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)C(CC5=CC(=CC=C5)O)N
SMILES (Isomeric) CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCS(=O)C)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)C(CC5=CC(=CC=C5)O)N
InChI InChI=1S/C40H49N9O12S/c1-21(48(2)36(55)27(41)16-22-7-6-8-24(50)15-22)33(35(54)43-20-25-18-31(51)37(61-25)49-13-11-32(52)46-40(49)59)47-34(53)29(12-14-62(3)60)44-39(58)45-30(38(56)57)17-23-19-42-28-10-5-4-9-26(23)28/h4-11,13,15,19-21,27,29-31,33,37,42,50-51H,12,14,16-18,41H2,1-3H3,(H,43,54)(H,47,53)(H,56,57)(H2,44,45,58)(H,46,52,59)
InChI Key PGJWAEOEBLIGSQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H49N9O12S
Molecular Weight 879.90 g/mol
Exact Mass 879.32213921 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -1.01
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8775 87.75%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3184 31.84%
OATP2B1 inhibitior - 0.7140 71.40%
OATP1B1 inhibitior + 0.8312 83.12%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7561 75.61%
BSEP inhibitior + 0.9313 93.13%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.8516 85.16%
CYP3A4 substrate + 0.7503 75.03%
CYP2C9 substrate - 0.8040 80.40%
CYP2D6 substrate - 0.8474 84.74%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7184 71.84%
CYP2C19 inhibition - 0.7476 74.76%
CYP2D6 inhibition - 0.8534 85.34%
CYP1A2 inhibition - 0.7337 73.37%
CYP2C8 inhibition + 0.7735 77.35%
CYP inhibitory promiscuity - 0.8949 89.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5625 56.25%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5303 53.03%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8477 84.77%
Acute Oral Toxicity (c) III 0.5917 59.17%
Estrogen receptor binding + 0.7997 79.97%
Androgen receptor binding + 0.7457 74.57%
Thyroid receptor binding + 0.6276 62.76%
Glucocorticoid receptor binding + 0.6099 60.99%
Aromatase binding + 0.6145 61.45%
PPAR gamma + 0.7815 78.15%
Honey bee toxicity - 0.6326 63.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9310 93.10%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.45% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.41% 94.45%
CHEMBL236 P41143 Delta opioid receptor 99.24% 99.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.91% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.21% 90.08%
CHEMBL3837 P07711 Cathepsin L 97.05% 96.61%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.00% 88.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.91% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.00% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 94.33% 95.00%
CHEMBL1255126 O15151 Protein Mdm4 92.69% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.53% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 92.37% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 92.02% 98.59%
CHEMBL2535 P11166 Glucose transporter 91.01% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.40% 95.89%
CHEMBL233 P35372 Mu opioid receptor 90.21% 97.93%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.19% 98.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.32% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.21% 97.14%
CHEMBL4072 P07858 Cathepsin B 87.77% 93.67%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.34% 92.29%
CHEMBL3401 O75469 Pregnane X receptor 87.29% 94.73%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.28% 97.64%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 87.13% 82.86%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.40% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.28% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.49% 93.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 85.47% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.98% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.65% 99.15%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.51% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.39% 95.93%
CHEMBL5028 O14672 ADAM10 83.78% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.32% 95.83%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.22% 91.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.06% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.89% 85.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.63% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.66% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.70% 96.47%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.50% 94.62%

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 163061310
LOTUS LTS0157084
wikiData Q105208438