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N-[5-[(3-bromo-4-methoxyphenyl)methyl]-2-butan-2-yl-15-[3-(carbamoylamino)propyl]-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)pentanediamide

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 693dac78-b5d7-45c8-80c7-4190125cf7a1
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[5-[(3-bromo-4-methoxyphenyl)methyl]-2-butan-2-yl-15-[3-(carbamoylamino)propyl]-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)pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H71BrN10O13/c1-9-12-34(59)51-29(15-18-33(48)58)40(62)55-37-25(6)70-45(67)36(23(3)4)54-41(63)31(22-26-14-17-32(69-8)27(47)21-26)56(7)44(66)38(24(5)10-2)57-35(60)19-16-30(43(57)65)53-39(61)28(52-42(37)64)13-11-20-50-46(49)68/h14,17,21,23-25,28-31,35-38,60H,9-13,15-16,18-20,22H2,1-8H3,(H2,48,58)(H,51,59)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H3,49,50,68)
InChI Key XFQCUAOQRAZAJB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H71BrN10O13
Molecular Weight 1052.00 g/mol
Exact Mass 1050.43854 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.28
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[5-[(3-bromo-4-methoxyphenyl)methyl]-2-butan-2-yl-15-[3-(carbamoylamino)propyl]-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)pentanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8847 88.47%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6735 67.35%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7627 76.27%
P-glycoprotein inhibitior + 0.7495 74.95%
P-glycoprotein substrate + 0.8999 89.99%
CYP3A4 substrate + 0.7429 74.29%
CYP2C9 substrate - 0.6092 60.92%
CYP2D6 substrate - 0.8425 84.25%
CYP3A4 inhibition - 0.7660 76.60%
CYP2C9 inhibition - 0.7466 74.66%
CYP2C19 inhibition - 0.6842 68.42%
CYP2D6 inhibition - 0.8555 85.55%
CYP1A2 inhibition - 0.8181 81.81%
CYP2C8 inhibition + 0.7994 79.94%
CYP inhibitory promiscuity - 0.8704 87.04%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8110 81.10%
Carcinogenicity (trinary) Non-required 0.5842 58.42%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7755 77.55%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6849 68.49%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9366 93.66%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.8218 82.18%
Androgen receptor binding + 0.6896 68.96%
Thyroid receptor binding + 0.5667 56.67%
Glucocorticoid receptor binding - 0.4881 48.81%
Aromatase binding + 0.6891 68.91%
PPAR gamma + 0.7860 78.60%
Honey bee toxicity - 0.6767 67.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8887 88.87%

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%
CHEMBL4040 P28482 MAP kinase ERK2 99.48% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.20% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.78% 94.45%
CHEMBL261 P00915 Carbonic anhydrase I 98.63% 96.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.14% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 98.04% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.43% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.97% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.39% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.60% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.37% 82.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 93.27% 89.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.83% 96.38%
CHEMBL255 P29275 Adenosine A2b receptor 92.67% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.55% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.18% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.26% 94.66%
CHEMBL1937 Q92769 Histone deacetylase 2 90.13% 94.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.08% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.90% 96.90%
CHEMBL1949 P62937 Cyclophilin A 88.85% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.41% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.03% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.73% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.52% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.31% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 86.82% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.75% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.05% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.92% 93.56%
CHEMBL205 P00918 Carbonic anhydrase II 85.70% 98.44%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.50% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 84.42% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.14% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.67% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.50% 89.62%
CHEMBL2535 P11166 Glucose transporter 83.26% 98.75%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.86% 96.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.80% 86.33%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.79% 85.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.74% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.61% 92.94%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.40% 97.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.32% 92.32%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.31% 97.31%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.23% 98.33%
CHEMBL3837 P07711 Cathepsin L 81.21% 96.61%
CHEMBL3891 P07384 Calpain 1 81.17% 93.04%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.00% 96.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.95% 94.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.53% 85.00%
CHEMBL2443 P49862 Kallikrein 7 80.02% 94.00%

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 91979482
LOTUS LTS0168998
wikiData Q104200939