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Unk-DL-Ala-DL-N(Me)Trp(2-Br)-bTyr-OH

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 583e67a9-8f94-411e-b476-3507743d6f9b
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[[3-(2-bromo-1H-indol-3-yl)-2-[2-[(8-hydroxy-2,4,6-trimethylnon-4-enoyl)amino]propanoyl-methylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC(CC(C)O)C=C(C)CC(C)C(=O)NC(C)C(=O)N(C)C(CC1=C(NC2=CC=CC=C21)Br)C(=O)NC(CC(=O)O)C3=CC=C(C=C3)O
SMILES (Isomeric) CC(CC(C)O)C=C(C)CC(C)C(=O)NC(C)C(=O)N(C)C(CC1=C(NC2=CC=CC=C21)Br)C(=O)NC(CC(=O)O)C3=CC=C(C=C3)O
InChI InChI=1S/C36H47BrN4O7/c1-20(15-21(2)17-23(4)42)16-22(3)34(46)38-24(5)36(48)41(6)31(18-28-27-9-7-8-10-29(27)39-33(28)37)35(47)40-30(19-32(44)45)25-11-13-26(43)14-12-25/h7-15,21-24,30-31,39,42-43H,16-19H2,1-6H3,(H,38,46)(H,40,47)(H,44,45)
InChI Key PPXQSUWEWPAOGM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H47BrN4O7
Molecular Weight 727.70 g/mol
Exact Mass 726.26281 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Unk-DL-Ala-DL-N(Me)Trp(2-Br)-bTyr-OH

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 - 0.8561 85.61%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4804 48.04%
OATP2B1 inhibitior + 0.5762 57.62%
OATP1B1 inhibitior + 0.7715 77.15%
OATP1B3 inhibitior + 0.9177 91.77%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.8649 86.49%
BSEP inhibitior + 0.9821 98.21%
P-glycoprotein inhibitior + 0.7765 77.65%
P-glycoprotein substrate + 0.7914 79.14%
CYP3A4 substrate + 0.7073 70.73%
CYP2C9 substrate - 0.6006 60.06%
CYP2D6 substrate - 0.8128 81.28%
CYP3A4 inhibition - 0.7804 78.04%
CYP2C9 inhibition - 0.6975 69.75%
CYP2C19 inhibition - 0.6224 62.24%
CYP2D6 inhibition - 0.8766 87.66%
CYP1A2 inhibition - 0.6507 65.07%
CYP2C8 inhibition + 0.6149 61.49%
CYP inhibitory promiscuity + 0.7874 78.74%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8510 85.10%
Carcinogenicity (trinary) Non-required 0.4257 42.57%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9309 93.09%
Skin irritation - 0.7804 78.04%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6470 64.70%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5478 54.78%
skin sensitisation - 0.8613 86.13%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8463 84.63%
Acute Oral Toxicity (c) III 0.5476 54.76%
Estrogen receptor binding + 0.8132 81.32%
Androgen receptor binding + 0.7704 77.04%
Thyroid receptor binding + 0.6133 61.33%
Glucocorticoid receptor binding + 0.7368 73.68%
Aromatase binding + 0.5783 57.83%
PPAR gamma + 0.7604 76.04%
Honey bee toxicity - 0.7386 73.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9901 99.01%

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 99.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.75% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.46% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.35% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.65% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 91.31% 94.73%
CHEMBL1255126 O15151 Protein Mdm4 90.52% 90.20%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.94% 93.10%
CHEMBL242 Q92731 Estrogen receptor beta 87.94% 98.35%
CHEMBL2535 P11166 Glucose transporter 87.60% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.40% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 87.32% 98.59%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.32% 89.44%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.08% 85.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.56% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.39% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 85.00% 83.82%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.52% 95.93%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.34% 88.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.28% 100.00%
CHEMBL1829 O15379 Histone deacetylase 3 82.85% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.54% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.34% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.11% 99.15%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.95% 96.37%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.72% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.50% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.48% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.37% 90.00%

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 76154556
LOTUS LTS0206462
wikiData Q103816848