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N-[1-[[1-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

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 828e4982-ee59-4ea2-8036-847c3ca04f3d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name N-[1-[[1-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILES (Canonical) CCC(C)C(C(=O)N1C(C(=CC1=O)OC)CC2=CC=CC=C2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C
SMILES (Isomeric) CCC(C)C(C(=O)N1C(C(=CC1=O)OC)CC2=CC=CC=C2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C
InChI InChI=1S/C37H59N5O6/c1-14-25(8)33(37(47)42-27(28(48-13)21-29(42)43)20-26-18-16-15-17-19-26)41(12)36(46)32(24(6)7)40(11)35(45)30(22(2)3)38-34(44)31(23(4)5)39(9)10/h15-19,21-25,27,30-33H,14,20H2,1-13H3,(H,38,44)
InChI Key MQACVRQXFMGXAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H59N5O6
Molecular Weight 669.90 g/mol
Exact Mass 669.44653462 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[1-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9801 98.01%
Caco-2 - 0.7662 76.62%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5689 56.89%
OATP2B1 inhibitior + 0.7145 71.45%
OATP1B1 inhibitior + 0.8647 86.47%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.7666 76.66%
BSEP inhibitior + 0.8875 88.75%
P-glycoprotein inhibitior + 0.8116 81.16%
P-glycoprotein substrate + 0.7637 76.37%
CYP3A4 substrate + 0.6424 64.24%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7990 79.90%
CYP3A4 inhibition - 0.8104 81.04%
CYP2C9 inhibition - 0.8084 80.84%
CYP2C19 inhibition - 0.6793 67.93%
CYP2D6 inhibition - 0.8623 86.23%
CYP1A2 inhibition - 0.6669 66.69%
CYP2C8 inhibition - 0.6288 62.88%
CYP inhibitory promiscuity - 0.7465 74.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5920 59.20%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9284 92.84%
Skin irritation - 0.8072 80.72%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis + 0.5122 51.22%
Human Ether-a-go-go-Related Gene inhibition - 0.3612 36.12%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8736 87.36%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7674 76.74%
Acute Oral Toxicity (c) III 0.6237 62.37%
Estrogen receptor binding + 0.7609 76.09%
Androgen receptor binding + 0.6975 69.75%
Thyroid receptor binding + 0.5862 58.62%
Glucocorticoid receptor binding + 0.7503 75.03%
Aromatase binding + 0.5970 59.70%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.8514 85.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8576 85.76%

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 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.97% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.56% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.64% 97.14%
CHEMBL4072 P07858 Cathepsin B 88.26% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.76% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.37% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.95% 91.11%
CHEMBL204 P00734 Thrombin 85.16% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 83.81% 90.17%
CHEMBL4208 P20618 Proteasome component C5 82.72% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.01% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.97% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.57% 93.03%
CHEMBL5028 O14672 ADAM10 80.89% 97.50%

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 162852514
LOTUS LTS0028770
wikiData Q104171952