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2-[3-[1-[4-[[2-[[2-(Dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy-3-phenylpropanoic 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 754ee5ce-a373-4482-b8bf-e14301d82d76
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H66N4O9/c1-13-26(6)35(43(10)38(47)33(24(2)3)41-37(46)34(25(4)5)42(8)9)30(51-11)23-32(45)44-21-17-20-29(44)36(52-12)27(7)40(50)53-31(39(48)49)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,46)(H,48,49)
InChI Key PFMWLSLCVYOPSJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66N4O9
Molecular Weight 747.00 g/mol
Exact Mass 746.48297970 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-[1-[4-[[2-[[2-(Dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy-3-phenylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8251 82.51%
Caco-2 - 0.8370 83.70%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6618 66.18%
OATP2B1 inhibitior - 0.5661 56.61%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.9071 90.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7527 75.27%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.8599 85.99%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7682 76.82%
CYP3A4 inhibition - 0.8221 82.21%
CYP2C9 inhibition - 0.8562 85.62%
CYP2C19 inhibition - 0.7795 77.95%
CYP2D6 inhibition - 0.8927 89.27%
CYP1A2 inhibition - 0.9179 91.79%
CYP2C8 inhibition + 0.5929 59.29%
CYP inhibitory promiscuity - 0.9312 93.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9156 91.56%
Skin irritation - 0.8205 82.05%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4197 41.97%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6557 65.57%
skin sensitisation - 0.9041 90.41%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9004 90.04%
Acute Oral Toxicity (c) III 0.6841 68.41%
Estrogen receptor binding + 0.7602 76.02%
Androgen receptor binding + 0.7335 73.35%
Thyroid receptor binding + 0.5222 52.22%
Glucocorticoid receptor binding + 0.7735 77.35%
Aromatase binding + 0.6287 62.87%
PPAR gamma + 0.7344 73.44%
Honey bee toxicity - 0.7235 72.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8805 88.05%

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 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.31% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.89% 90.17%
CHEMBL3837 P07711 Cathepsin L 95.55% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.30% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.38% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.95% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.12% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.31% 95.89%
CHEMBL4208 P20618 Proteasome component C5 88.08% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.22% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.80% 99.18%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.09% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.67% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.54% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.36% 91.19%
CHEMBL4072 P07858 Cathepsin B 83.92% 93.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.45% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.09% 93.03%
CHEMBL5028 O14672 ADAM10 82.73% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.84% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.35% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 80.79% 100.00%

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 73837166
LOTUS LTS0221270
wikiData Q104194597