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[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-4-methylpentanoate

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 c1a415f9-ec63-4822-b7f1-5bef212b027f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name [(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-4-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54N4O7/c1-18(2)16-23(33(9)10)32(41)43-28(21(7)8)31(40)34(11)27(20(5)6)30(39)35-15-13-14-22(35)29(38)36-25(37)17-24(42-12)26(36)19(3)4/h17-23,26-28H,13-16H2,1-12H3/t22-,23-,26-,27-,28-/m0/s1
InChI Key YOTGKFHYVQWTJS-CINPPDSJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54N4O7
Molecular Weight 606.80 g/mol
Exact Mass 606.39925007 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S)-2-(dimethylamino)-4-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8328 83.28%
Caco-2 - 0.7251 72.51%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6602 66.02%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9199 91.99%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8048 80.48%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate + 0.7362 73.62%
CYP3A4 substrate + 0.6820 68.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8213 82.13%
CYP3A4 inhibition - 0.9571 95.71%
CYP2C9 inhibition - 0.8987 89.87%
CYP2C19 inhibition - 0.8552 85.52%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.8951 89.51%
CYP2C8 inhibition - 0.6318 63.18%
CYP inhibitory promiscuity - 0.9685 96.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5566 55.66%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.7698 76.98%
Skin corrosion - 0.9185 91.85%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6622 66.22%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8811 88.11%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8355 83.55%
Acute Oral Toxicity (c) III 0.6960 69.60%
Estrogen receptor binding + 0.7278 72.78%
Androgen receptor binding + 0.6854 68.54%
Thyroid receptor binding + 0.5236 52.36%
Glucocorticoid receptor binding + 0.7083 70.83%
Aromatase binding + 0.6595 65.95%
PPAR gamma + 0.6188 61.88%
Honey bee toxicity - 0.7792 77.92%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7456 74.56%

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 99.34% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.03% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.78% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.96% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.21% 90.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.03% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.91% 94.50%
CHEMBL204 P00734 Thrombin 91.26% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 90.74% 90.17%
CHEMBL3837 P07711 Cathepsin L 89.63% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 89.56% 98.10%
CHEMBL4208 P20618 Proteasome component C5 89.22% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.63% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.43% 90.08%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.34% 97.47%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.00% 96.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.63% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.43% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.10% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.73% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.37% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 81.16% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.98% 95.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.51% 96.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.11% 93.00%

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 15168433
LOTUS LTS0155797
wikiData Q105351509