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N-[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-butan-2-yl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide

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 5b4fdf1c-23d3-4c2f-924f-7951c5c4cd5c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-butan-2-yl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide
SMILES (Canonical) CCCC(=O)NC(C(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCN)O)C(C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C
SMILES (Isomeric) CCCC(=O)NC(C(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCN)O)C(C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C
InChI InChI=1S/C46H73BrN8O11/c1-11-15-34(56)51-36(24(3)4)42(60)53-38-27(8)66-46(64)37(25(5)6)52-41(59)32(23-28-17-19-33(65-10)29(47)22-28)54(9)45(63)39(26(7)12-2)55-35(57)20-18-31(44(55)62)50-40(58)30(49-43(38)61)16-13-14-21-48/h17,19,22,24-27,30-32,35-39,57H,11-16,18,20-21,23,48H2,1-10H3,(H,49,61)(H,50,58)(H,51,56)(H,52,59)(H,53,60)
InChI Key BESCRSMOIPNLKZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H73BrN8O11
Molecular Weight 994.00 g/mol
Exact Mass 992.45822 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-butan-2-yl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7092 70.92%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6164 61.64%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8179 81.79%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7714 77.14%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8930 89.30%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7957 79.57%
CYP3A4 inhibition - 0.8694 86.94%
CYP2C9 inhibition - 0.8330 83.30%
CYP2C19 inhibition - 0.8062 80.62%
CYP2D6 inhibition - 0.8113 81.13%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.7895 78.95%
CYP inhibitory promiscuity - 0.9389 93.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7810 78.10%
Carcinogenicity (trinary) Non-required 0.5737 57.37%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7783 77.83%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4284 42.84%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8689 86.89%
Acute Oral Toxicity (c) III 0.6355 63.55%
Estrogen receptor binding + 0.8336 83.36%
Androgen receptor binding + 0.6872 68.72%
Thyroid receptor binding + 0.5642 56.42%
Glucocorticoid receptor binding + 0.5749 57.49%
Aromatase binding + 0.6669 66.69%
PPAR gamma + 0.7959 79.59%
Honey bee toxicity - 0.6991 69.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9133 91.33%

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 99.71% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.20% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.05% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.48% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.05% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.53% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.09% 90.24%
CHEMBL2413 P32246 C-C chemokine receptor type 1 93.01% 89.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.50% 96.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.60% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.22% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.10% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 90.72% 98.59%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.68% 82.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.58% 92.88%
CHEMBL1949 P62937 Cyclophilin A 90.35% 98.57%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.15% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.07% 96.90%
CHEMBL4072 P07858 Cathepsin B 87.97% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.93% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 87.11% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.01% 92.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.56% 93.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.58% 89.62%
CHEMBL3837 P07711 Cathepsin L 84.20% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.08% 95.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.79% 85.00%
CHEMBL2535 P11166 Glucose transporter 83.76% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.68% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.85% 86.33%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.48% 85.83%
CHEMBL340 P08684 Cytochrome P450 3A4 81.61% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL3891 P07384 Calpain 1 80.86% 93.04%
CHEMBL3384 Q16512 Protein kinase N1 80.74% 80.71%
CHEMBL1255126 O15151 Protein Mdm4 80.72% 90.20%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.58% 100.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.25% 96.31%
CHEMBL4040 P28482 MAP kinase ERK2 80.21% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.09% 93.56%
CHEMBL283 P08254 Matrix metalloproteinase 3 80.02% 97.29%

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 74423108
LOTUS LTS0258558
wikiData Q103816688