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methyl 2-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate

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 ca7db192-0ab5-476a-959d-ebeeb211e59c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name methyl 2-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H47N5O5S/c1-7-37(4,5)41-27(21-25-15-10-8-11-16-25)32(43)38-28(22-26-17-12-9-13-18-26)35(45)42-20-14-19-30(42)33(44)40-31(24(2)3)34-39-29(23-48-34)36(46)47-6/h7-13,15-18,23-24,27-28,30-31,41H,1,14,19-22H2,2-6H3,(H,38,43)(H,40,44)/t27-,28-,30-,31+/m0/s1
InChI Key VQKFDOYHMWYHTG-UOPKXQBNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47N5O5S
Molecular Weight 673.90 g/mol
Exact Mass 673.32979079 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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DTXSID401047792

2D Structure

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2D Structure of methyl 2-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4586 45.86%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6325 63.25%
OATP2B1 inhibitior + 0.5734 57.34%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8068 80.68%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.8055 80.55%
P-glycoprotein substrate + 0.7312 73.12%
CYP3A4 substrate + 0.6998 69.98%
CYP2C9 substrate - 0.5800 58.00%
CYP2D6 substrate - 0.8292 82.92%
CYP3A4 inhibition + 0.9602 96.02%
CYP2C9 inhibition + 0.5443 54.43%
CYP2C19 inhibition + 0.7430 74.30%
CYP2D6 inhibition - 0.8876 88.76%
CYP1A2 inhibition - 0.7572 75.72%
CYP2C8 inhibition + 0.6169 61.69%
CYP inhibitory promiscuity + 0.6868 68.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6237 62.37%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9359 93.59%
Skin irritation - 0.7788 77.88%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7657 76.57%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6461 64.61%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7942 79.42%
Acute Oral Toxicity (c) III 0.6400 64.00%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.6460 64.60%
Thyroid receptor binding + 0.6130 61.30%
Glucocorticoid receptor binding + 0.7649 76.49%
Aromatase binding - 0.4861 48.61%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.8224 82.24%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9967 99.67%

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 99.74% 98.95%
CHEMBL240 Q12809 HERG 99.46% 89.76%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.88% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.65% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 93.58% 91.19%
CHEMBL1873 P00750 Tissue-type plasminogen activator 91.53% 93.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.66% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.07% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.96% 99.23%
CHEMBL5028 O14672 ADAM10 89.80% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.02% 97.25%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 88.22% 92.86%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 88.17% 98.24%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.53% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.08% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.65% 82.69%
CHEMBL2514 O95665 Neurotensin receptor 2 86.59% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.95% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.72% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.99% 91.81%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.93% 93.10%
CHEMBL230 P35354 Cyclooxygenase-2 82.82% 89.63%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.74% 83.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.56% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 82.35% 90.17%
CHEMBL1801 P00747 Plasminogen 82.13% 92.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.82% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.66% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.58% 86.33%

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 155802381
LOTUS LTS0234691
wikiData Q104203003