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2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-phenylpropanoic 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 7d85eece-b44b-4138-8dd6-eafcaad8a3bd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-phenylpropanoic acid
SMILES (Canonical) CC(C(=O)CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N)N(C)C(=O)C(CC4=CC(=CC=C4)O)NC(=O)C(C)N)N
SMILES (Isomeric) C[C@@H](C(=O)CC(C(C(=O)N(/C=C/1\CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N)N(C)C(=O)[C@H](CC4=CC(=CC=C4)O)NC(=O)[C@H](C)N)N
InChI InChI=1S/C39H49N9O12/c1-20(40)29(50)18-28(46(3)34(54)26(43-33(53)21(2)41)16-23-10-7-11-24(49)14-23)32(42)35(55)48(38(58)44-27(37(56)57)15-22-8-5-4-6-9-22)19-25-17-30(51)36(60-25)47-13-12-31(52)45-39(47)59/h4-14,19-21,26-28,30,32,36,49,51H,15-18,40-42H2,1-3H3,(H,43,53)(H,44,58)(H,56,57)(H,45,52,59)/b25-19+/t20-,21-,26-,27?,28?,30?,32?,36?/m0/s1
InChI Key UPVIDDRLFOAKCB-GONQTVQMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C39H49N9O12
Molecular Weight 835.90 g/mol
Exact Mass 835.35006803 g/mol
Topological Polar Surface Area (TPSA) 330.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -1.87
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 17

Synonyms

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2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-phenylpropanoic acid
N-(((1-Carboxy-2-phenylethyl)amino)carbonyl)alanyl-N3-(N-alanyl-3-hydroxyphenylalanyl)-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N3-methyl-2,3-diaminobutanamide
Butanamide, N-(((1-carboxy-2-phenylethyl)amino)carbonyl)alanyl-N3-(N-alanyl-3-hydroxyphenylalanyl)-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N3-methyl-2,3-diamino-

2D Structure

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2D Structure of 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-phenylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6479 64.79%
Caco-2 - 0.8703 87.03%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3976 39.76%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8154 81.54%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8710 87.10%
P-glycoprotein inhibitior + 0.7569 75.69%
P-glycoprotein substrate + 0.7827 78.27%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 0.7990 79.90%
CYP2D6 substrate - 0.8504 85.04%
CYP3A4 inhibition - 0.6414 64.14%
CYP2C9 inhibition - 0.8019 80.19%
CYP2C19 inhibition - 0.8214 82.14%
CYP2D6 inhibition - 0.8708 87.08%
CYP1A2 inhibition - 0.8419 84.19%
CYP2C8 inhibition + 0.6168 61.68%
CYP inhibitory promiscuity - 0.9030 90.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4678 46.78%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.7875 78.75%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.6478 64.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7127 71.27%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9472 94.72%
Acute Oral Toxicity (c) III 0.6251 62.51%
Estrogen receptor binding + 0.8241 82.41%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.5732 57.32%
Glucocorticoid receptor binding + 0.6398 63.98%
Aromatase binding + 0.5733 57.33%
PPAR gamma + 0.7787 77.87%
Honey bee toxicity - 0.7347 73.47%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8209 82.09%

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL236 P41143 Delta opioid receptor 97.80% 99.35%
CHEMBL220 P22303 Acetylcholinesterase 97.76% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.09% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.27% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.02% 93.56%
CHEMBL3837 P07711 Cathepsin L 92.76% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.24% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.12% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.05% 90.08%
CHEMBL4801 P29466 Caspase-1 91.00% 96.85%
CHEMBL221 P23219 Cyclooxygenase-1 89.71% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 89.22% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 89.07% 90.20%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.59% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.99% 95.58%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.51% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.46% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.42% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.18% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.06% 95.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.82% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.79% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.22% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.89% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.67% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 84.62% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.29% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.49% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.42% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 83.29% 94.73%
CHEMBL4422 O14842 Free fatty acid receptor 1 82.71% 93.33%
CHEMBL5028 O14672 ADAM10 82.20% 97.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.14% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.93% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.54% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.15% 97.64%

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 3035919
LOTUS LTS0224569
wikiData Q105277012