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Benzenepentanoic acid,g-[[[2-[(1R,3R)-1-(acetyloxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl][(1-oxobutoxy)methyl]amino]pentyl]-4-thiazolyl]carbonyl]amino]-a-methyl-, (aS,gR)-

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 0609b09e-a99b-4227-b576-699c5b6cac6c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 4-[[2-[1-acetyloxy-3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)
InChI Key SEIXESXDPXDGRK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H63N5O9S
Molecular Weight 814.00 g/mol
Exact Mass 813.43464978 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.76
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Benzenepentanoic acid,g-[[[2-[(1R,3R)-1-(acetyloxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl][(1-oxobutoxy)methyl]amino]pentyl]-4-thiazolyl]carbonyl]amino]-a-methyl-, (aS,gR)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7641 76.41%
Caco-2 - 0.8511 85.11%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5542 55.42%
OATP2B1 inhibitior - 0.7076 70.76%
OATP1B1 inhibitior + 0.8282 82.82%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.8218 82.18%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9348 93.48%
P-glycoprotein inhibitior + 0.7708 77.08%
P-glycoprotein substrate + 0.8267 82.67%
CYP3A4 substrate + 0.7438 74.38%
CYP2C9 substrate - 0.7861 78.61%
CYP2D6 substrate - 0.8041 80.41%
CYP3A4 inhibition + 0.6153 61.53%
CYP2C9 inhibition - 0.6587 65.87%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8430 84.30%
CYP1A2 inhibition - 0.8104 81.04%
CYP2C8 inhibition + 0.7035 70.35%
CYP inhibitory promiscuity - 0.6015 60.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6029 60.29%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.7866 78.66%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4703 47.03%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8765 87.65%
Acute Oral Toxicity (c) III 0.6570 65.70%
Estrogen receptor binding + 0.8642 86.42%
Androgen receptor binding + 0.6822 68.22%
Thyroid receptor binding + 0.5893 58.93%
Glucocorticoid receptor binding + 0.7380 73.80%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.7988 79.88%
Honey bee toxicity - 0.7447 74.47%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9420 94.20%

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 99.88% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.54% 90.17%
CHEMBL240 Q12809 HERG 98.75% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.02% 93.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.86% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.95% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 93.59% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.28% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.92% 93.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.09% 95.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.63% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.29% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.59% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.74% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.49% 99.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.08% 95.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.87% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.71% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.63% 97.50%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 85.83% 92.17%
CHEMBL3837 P07711 Cathepsin L 85.49% 96.61%
CHEMBL2535 P11166 Glucose transporter 82.98% 98.75%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.02% 92.68%
CHEMBL230 P35354 Cyclooxygenase-2 81.11% 89.63%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.62% 95.89%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 80.32% 95.39%

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 9918866
LOTUS LTS0166706
wikiData Q105251221