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2-[[2-[[2-[(3-Amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic 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 800d661d-2730-4280-9296-db4d8b8bd250
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H47ClN4O8/c1-18(2)24(26(38)32-22(29(41)42)15-12-19-10-13-20(36)14-11-19)34(3)28(40)23(17-35)33-27(39)25(37)21(31)9-7-5-4-6-8-16-30/h10-11,13-14,18,21-25,35-37H,4-9,12,15-17,31H2,1-3H3,(H,32,38)(H,33,39)(H,41,42)
InChI Key QYOGCHNVZHLFTR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H47ClN4O8
Molecular Weight 615.20 g/mol
Exact Mass 614.3082422 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-[[2-[(3-Amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6244 62.44%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5594 55.94%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4631 46.31%
P-glycoprotein inhibitior + 0.6167 61.67%
P-glycoprotein substrate + 0.7466 74.66%
CYP3A4 substrate + 0.6808 68.08%
CYP2C9 substrate - 0.6029 60.29%
CYP2D6 substrate - 0.7977 79.77%
CYP3A4 inhibition - 0.5175 51.75%
CYP2C9 inhibition - 0.8471 84.71%
CYP2C19 inhibition - 0.8348 83.48%
CYP2D6 inhibition - 0.8707 87.07%
CYP1A2 inhibition - 0.8483 84.83%
CYP2C8 inhibition - 0.5851 58.51%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6039 60.39%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6192 61.92%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5364 53.64%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8228 82.28%
Acute Oral Toxicity (c) III 0.6701 67.01%
Estrogen receptor binding + 0.7298 72.98%
Androgen receptor binding + 0.7181 71.81%
Thyroid receptor binding + 0.5143 51.43%
Glucocorticoid receptor binding + 0.6087 60.87%
Aromatase binding + 0.5749 57.49%
PPAR gamma + 0.6451 64.51%
Honey bee toxicity - 0.8306 83.06%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6928 69.28%
Fish aquatic toxicity + 0.6696 66.96%

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 99.07% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.77% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.31% 93.10%
CHEMBL236 P41143 Delta opioid receptor 94.07% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.14% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.96% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 91.50% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 91.19% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.82% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.82% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 90.17% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.92% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.70% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.69% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.60% 90.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.14% 97.29%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.45% 97.23%
CHEMBL3401 O75469 Pregnane X receptor 85.20% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.99% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.86% 92.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.86% 95.50%
CHEMBL233 P35372 Mu opioid receptor 83.67% 97.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.41% 94.62%
CHEMBL1255126 O15151 Protein Mdm4 81.25% 90.20%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.66% 82.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.42% 100.00%

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 75247917
LOTUS LTS0118013
wikiData Q104196357