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4-[[2-[1-Acetyloxy-3-[hydroxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-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 3c559f79-aed9-404b-8849-bf4ed47c48cd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 4-[[2-[1-acetyloxy-3-[hydroxymethyl-[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) CCC(C)C(C(=O)N(CO)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C
SMILES (Isomeric) CCC(C)C(C(=O)N(CO)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C
InChI InChI=1S/C38H57N5O8S/c1-8-24(4)33(41-35(47)30-16-12-13-17-42(30)7)37(48)43(22-44)31(23(2)3)20-32(51-26(6)45)36-40-29(21-52-36)34(46)39-28(18-25(5)38(49)50)19-27-14-10-9-11-15-27/h9-11,14-15,21,23-25,28,30-33,44H,8,12-13,16-20,22H2,1-7H3,(H,39,46)(H,41,47)(H,49,50)
InChI Key IVAMWOWNWPBUJU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H57N5O8S
Molecular Weight 744.00 g/mol
Exact Mass 743.39278497 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[2-[1-Acetyloxy-3-[hydroxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-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 + 0.7880 78.80%
Caco-2 - 0.8529 85.29%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4941 49.41%
OATP2B1 inhibitior - 0.5647 56.47%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8985 89.85%
P-glycoprotein inhibitior + 0.7523 75.23%
P-glycoprotein substrate + 0.8135 81.35%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8211 82.11%
CYP3A4 inhibition + 0.6358 63.58%
CYP2C9 inhibition - 0.6645 66.45%
CYP2C19 inhibition - 0.5453 54.53%
CYP2D6 inhibition - 0.8422 84.22%
CYP1A2 inhibition - 0.8132 81.32%
CYP2C8 inhibition + 0.6228 62.28%
CYP inhibitory promiscuity - 0.6161 61.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6041 60.41%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.7851 78.51%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5575 55.75%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8201 82.01%
Acute Oral Toxicity (c) III 0.6327 63.27%
Estrogen receptor binding + 0.8591 85.91%
Androgen receptor binding + 0.6862 68.62%
Thyroid receptor binding + 0.5601 56.01%
Glucocorticoid receptor binding + 0.7670 76.70%
Aromatase binding + 0.6424 64.24%
PPAR gamma + 0.7758 77.58%
Honey bee toxicity - 0.7634 76.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9073 90.73%

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%
CHEMBL4072 P07858 Cathepsin B 98.70% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.29% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.66% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.46% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.27% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.13% 97.64%
CHEMBL240 Q12809 HERG 90.73% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.21% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 89.87% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 89.59% 95.93%
CHEMBL3837 P07711 Cathepsin L 89.55% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.00% 93.00%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 84.35% 95.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.79% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.42% 100.00%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.37% 87.50%
CHEMBL4208 P20618 Proteasome component C5 82.06% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.58% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.41% 92.62%
CHEMBL5028 O14672 ADAM10 81.34% 97.50%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 81.29% 97.43%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.48% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.47% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.13% 99.17%

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 72384869
LOTUS LTS0050389
wikiData Q104169152