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methyl 3-[[2-[[2-[[amino-[1-[2-[[3,3-dimethyl-2-[[(E)-4-methylpent-2-enoyl]amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]acetyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

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 cdcd5cc6-f5e9-46b3-878f-4ccc66b79335
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name methyl 3-[[2-[[2-[[amino-[1-[2-[[3,3-dimethyl-2-[[(E)-4-methylpent-2-enoyl]amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]acetyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60N8O7S/c1-24(2)17-18-30(50)47-35(41(6,7)8)38(54)48-33(25(3)4)40(55)49-20-13-16-29(49)36(42)44-23-31(51)46-34(26(5)27-14-11-10-12-15-27)37(53)45-28(22-32(52)56-9)39-43-19-21-57-39/h10-12,14-15,17-19,21,24-26,28-29,33-35H,13,16,20,22-23H2,1-9H3,(H2,42,44)(H,45,53)(H,46,51)(H,47,50)(H,48,54)/b18-17+
InChI Key SKZTYAYWVMPFTB-ISLYRVAYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60N8O7S
Molecular Weight 809.00 g/mol
Exact Mass 808.43056746 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 3-[[2-[[2-[[amino-[1-[2-[[3,3-dimethyl-2-[[(E)-4-methylpent-2-enoyl]amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]acetyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6905 69.05%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4786 47.86%
OATP2B1 inhibitior - 0.5638 56.38%
OATP1B1 inhibitior + 0.8511 85.11%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9469 94.69%
P-glycoprotein inhibitior + 0.7776 77.76%
P-glycoprotein substrate + 0.8333 83.33%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8810 88.10%
CYP3A4 inhibition - 0.5302 53.02%
CYP2C9 inhibition - 0.6658 66.58%
CYP2C19 inhibition + 0.5288 52.88%
CYP2D6 inhibition - 0.8895 88.95%
CYP1A2 inhibition - 0.6528 65.28%
CYP2C8 inhibition + 0.7530 75.30%
CYP inhibitory promiscuity - 0.6515 65.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6088 60.88%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6981 69.81%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6378 63.78%
skin sensitisation - 0.8333 83.33%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8538 85.38%
Acute Oral Toxicity (c) III 0.5835 58.35%
Estrogen receptor binding + 0.8144 81.44%
Androgen receptor binding + 0.7298 72.98%
Thyroid receptor binding + 0.5917 59.17%
Glucocorticoid receptor binding + 0.6645 66.45%
Aromatase binding + 0.6122 61.22%
PPAR gamma + 0.7677 76.77%
Honey bee toxicity - 0.7339 73.39%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9677 96.77%

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 99.26% 98.95%
CHEMBL204 P00734 Thrombin 98.51% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.72% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL2535 P11166 Glucose transporter 94.41% 98.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.35% 98.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.99% 96.00%
CHEMBL5028 O14672 ADAM10 89.88% 97.50%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 89.74% 92.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.72% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.34% 93.00%
CHEMBL4208 P20618 Proteasome component C5 89.28% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.18% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.98% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.88% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.39% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.69% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.68% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.57% 100.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.57% 98.24%
CHEMBL3524 P56524 Histone deacetylase 4 85.50% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.22% 91.07%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 83.74% 81.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.76% 95.89%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 81.99% 97.43%
CHEMBL340 P08684 Cytochrome P450 3A4 81.32% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.75% 97.64%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.41% 90.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 6450221
LOTUS LTS0273317
wikiData Q105255155