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2-[[3-[3-[(1-Carboxy-2-methylpropyl)-methylamino]-2-[2-[[3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl-methylamino]-1-methylsulfanyl-3-oxopropyl]sulfanyl-2-[2-[[3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl-methylamino]propanoyl]-methylamino]-3-methylbutanoic 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 9b0c7fef-dcae-4da6-b095-1d8f37db58a5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[3-[3-[(1-carboxy-2-methylpropyl)-methylamino]-2-[2-[[3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl-methylamino]-1-methylsulfanyl-3-oxopropyl]sulfanyl-2-[2-[[3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl-methylamino]propanoyl]-methylamino]-3-methylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H68N12O14S2/c1-25(2)38(49(74)75)61(8)47(72)37(60(7)45(70)27(5)54-43(68)35(22-64)58-41(66)33-20-52-29-16-12-14-18-31(29)56-33)24-79-51(78-11)40(48(73)62(9)39(26(3)4)50(76)77)63(10)46(71)28(6)55-44(69)36(23-65)59-42(67)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64-65H,22-24H2,1-11H3,(H,54,68)(H,55,69)(H,58,66)(H,59,67)(H,74,75)(H,76,77)
InChI Key IZAHRQDCJNCMKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H68N12O14S2
Molecular Weight 1137.30 g/mol
Exact Mass 1136.44193724 g/mol
Topological Polar Surface Area (TPSA) 415.00 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-[3-[(1-Carboxy-2-methylpropyl)-methylamino]-2-[2-[[3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl-methylamino]-1-methylsulfanyl-3-oxopropyl]sulfanyl-2-[2-[[3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl-methylamino]propanoyl]-methylamino]-3-methylbutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.15% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.92% 90.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.48% 93.10%
CHEMBL4040 P28482 MAP kinase ERK2 95.72% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.17% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.74% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.03% 96.00%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 90.58% 92.80%
CHEMBL3308 P55212 Caspase-6 89.47% 97.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.31% 81.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.80% 98.33%
CHEMBL202 P00374 Dihydrofolate reductase 86.70% 89.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.85% 95.56%
CHEMBL5028 O14672 ADAM10 84.84% 97.50%
CHEMBL1255126 O15151 Protein Mdm4 84.83% 90.20%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.83% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.62% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.17% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.12% 100.00%

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 75051338
LOTUS LTS0208203
wikiData Q104169270