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Me-Val-N(Me)Val-N(Me)Val-N(Me)Val-N(Me)Val-N(Me)Phe-N(Me)Val-NHBuNH2

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 952e22e5-a41e-41c5-b9dd-97b4b61cf6c2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide
SMILES (Canonical) CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N(C)C(C(C)C)C(=O)NCCCCN)NC
SMILES (Isomeric) CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)NCCCCN)NC
InChI InChI=1S/C50H89N9O7/c1-30(2)38(52-13)46(62)56(16)41(33(7)8)48(64)58(18)43(35(11)12)50(66)59(19)42(34(9)10)49(65)57(17)40(32(5)6)47(63)54(14)37(29-36-25-21-20-22-26-36)45(61)55(15)39(31(3)4)44(60)53-28-24-23-27-51/h20-22,25-26,30-35,37-43,52H,23-24,27-29,51H2,1-19H3,(H,53,60)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
InChI Key WXGNLPYPLWIAFY-NKUVHBIJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H89N9O7
Molecular Weight 928.30 g/mol
Exact Mass 927.68849621 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Me-Val-N(Me)Val-N(Me)Val-N(Me)Val-N(Me)Val-N(Me)Phe-N(Me)Val-NHBuNH2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7743 77.43%
Caco-2 - 0.8545 85.45%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.5674 56.74%
OATP2B1 inhibitior + 0.5707 57.07%
OATP1B1 inhibitior + 0.9072 90.72%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9444 94.44%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate + 0.8430 84.30%
CYP3A4 substrate + 0.5796 57.96%
CYP2C9 substrate - 0.8106 81.06%
CYP2D6 substrate - 0.7463 74.63%
CYP3A4 inhibition - 0.6808 68.08%
CYP2C9 inhibition - 0.9138 91.38%
CYP2C19 inhibition - 0.7781 77.81%
CYP2D6 inhibition - 0.8936 89.36%
CYP1A2 inhibition - 0.9493 94.93%
CYP2C8 inhibition - 0.7572 75.72%
CYP inhibitory promiscuity - 0.9696 96.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.7036 70.36%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.7982 79.82%
Skin corrosion - 0.8941 89.41%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7652 76.52%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5885 58.85%
skin sensitisation - 0.8766 87.66%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8441 84.41%
Acute Oral Toxicity (c) III 0.7380 73.80%
Estrogen receptor binding + 0.7965 79.65%
Androgen receptor binding + 0.6798 67.98%
Thyroid receptor binding + 0.5759 57.59%
Glucocorticoid receptor binding + 0.7114 71.14%
Aromatase binding + 0.5967 59.67%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity - 0.8715 87.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.4369 43.69%

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 99.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 98.50% 90.24%
CHEMBL221 P23219 Cyclooxygenase-1 96.01% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.79% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.28% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.58% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 86.86% 87.45%
CHEMBL3401 O75469 Pregnane X receptor 86.44% 94.73%
CHEMBL2514 O95665 Neurotensin receptor 2 86.32% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.29% 100.00%
CHEMBL3891 P07384 Calpain 1 85.65% 93.04%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.64% 96.37%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.12% 95.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.06% 89.33%
CHEMBL1255126 O15151 Protein Mdm4 84.50% 90.20%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.39% 95.64%
CHEMBL5028 O14672 ADAM10 83.96% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.35% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.56% 90.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.10% 98.33%
CHEMBL4581 P52732 Kinesin-like protein 1 82.06% 93.18%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.36% 93.81%
CHEMBL4422 O14842 Free fatty acid receptor 1 80.44% 93.33%

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 139591165
LOTUS LTS0115882
wikiData Q105314593