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4-[[2-[1-Hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic 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 9384ad56-e704-42a2-9006-18421595cbf8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 4-[[2-[1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)N(COC(=O)CC(C)C)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)O)C(C)C)NC(=O)C3CCCCN3C
SMILES (Isomeric) CCC(C)C(C(=O)N(COC(=O)CC(C)C)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)O)C(C)C)NC(=O)C3CCCCN3C
InChI InChI=1S/C41H63N5O8S/c1-9-27(6)36(44-38(50)32-17-13-14-18-45(32)8)40(51)46(24-54-35(48)19-25(2)3)33(26(4)5)22-34(47)39-43-31(23-55-39)37(49)42-30(20-28(7)41(52)53)21-29-15-11-10-12-16-29/h10-12,15-16,23,25-28,30,32-34,36,47H,9,13-14,17-22,24H2,1-8H3,(H,42,49)(H,44,50)(H,52,53)
InChI Key JHIJPLFWJXRAEW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H63N5O8S
Molecular Weight 786.00 g/mol
Exact Mass 785.43973516 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[2-[1-Hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7641 76.41%
Caco-2 - 0.8543 85.43%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5542 55.42%
OATP2B1 inhibitior - 0.7068 70.68%
OATP1B1 inhibitior + 0.8402 84.02%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.7220 72.20%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9304 93.04%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate + 0.8166 81.66%
CYP3A4 substrate + 0.7379 73.79%
CYP2C9 substrate - 0.5885 58.85%
CYP2D6 substrate - 0.7947 79.47%
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 + 0.6677 66.77%
CYP inhibitory promiscuity - 0.6015 60.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6029 60.29%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.7866 78.66%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4775 47.75%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6773 67.73%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8926 89.26%
Acute Oral Toxicity (c) III 0.6570 65.70%
Estrogen receptor binding + 0.8545 85.45%
Androgen receptor binding + 0.6925 69.25%
Thyroid receptor binding + 0.5906 59.06%
Glucocorticoid receptor binding + 0.7436 74.36%
Aromatase binding + 0.6316 63.16%
PPAR gamma + 0.7938 79.38%
Honey bee toxicity - 0.7755 77.55%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5400 54.00%
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 99.85% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.46% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.34% 96.09%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 94.73% 92.17%
CHEMBL4072 P07858 Cathepsin B 94.27% 93.67%
CHEMBL226 P30542 Adenosine A1 receptor 93.55% 95.93%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.40% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.90% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.33% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.08% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.46% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.90% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.62% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.40% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.87% 95.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.78% 90.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.84% 97.50%
CHEMBL4208 P20618 Proteasome component C5 84.58% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.35% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.28% 93.03%
CHEMBL5028 O14672 ADAM10 82.40% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.38% 99.17%
CHEMBL2535 P11166 Glucose transporter 81.54% 98.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.62% 95.34%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.43% 97.50%
CHEMBL230 P35354 Cyclooxygenase-2 80.23% 89.63%

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 163062741
LOTUS LTS0258587
wikiData Q104169537