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N-[5-[(3-bromo-4-methoxyphenyl)methyl]-2-butan-2-yl-15-[3-(diaminomethylideneamino)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)-4-methylsulfinylbutanamide

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 e5c5d61b-c504-4b61-a00a-14d40a62bb91
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[5-[(3-bromo-4-methoxyphenyl)methyl]-2-butan-2-yl-15-[3-(diaminomethylideneamino)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)-4-methylsulfinylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H73BrN10O12S/c1-10-13-34(58)51-30(19-21-70(9)67)40(61)55-37-26(6)69-45(66)36(24(3)4)54-41(62)32(23-27-15-17-33(68-8)28(47)22-27)56(7)44(65)38(25(5)11-2)57-35(59)18-16-31(43(57)64)53-39(60)29(52-42(37)63)14-12-20-50-46(48)49/h15,17,22,24-26,29-32,35-38,59H,10-14,16,18-21,23H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)
InChI Key KHHPHRPDQUMGBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H73BrN10O12S
Molecular Weight 1070.10 g/mol
Exact Mass 1068.43135 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.17
H-Bond Acceptor 13
H-Bond Donor 8
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-(diaminomethylideneamino)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)-4-methylsulfinylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8857 88.57%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.6870 68.70%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8132 81.32%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7829 78.29%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate + 0.8896 88.96%
CYP3A4 substrate + 0.7464 74.64%
CYP2C9 substrate + 0.5807 58.07%
CYP2D6 substrate - 0.8343 83.43%
CYP3A4 inhibition - 0.7739 77.39%
CYP2C9 inhibition - 0.7097 70.97%
CYP2C19 inhibition - 0.6650 66.50%
CYP2D6 inhibition - 0.8415 84.15%
CYP1A2 inhibition - 0.7185 71.85%
CYP2C8 inhibition + 0.8213 82.13%
CYP inhibitory promiscuity - 0.9565 95.65%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5695 56.95%
Eye corrosion - 0.9781 97.81%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7574 75.74%
Skin corrosion - 0.9144 91.44%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3592 35.92%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8238 82.38%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8069 80.69%
Acute Oral Toxicity (c) III 0.5865 58.65%
Estrogen receptor binding + 0.8201 82.01%
Androgen receptor binding + 0.6795 67.95%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.6091 60.91%
Aromatase binding + 0.6795 67.95%
PPAR gamma + 0.7906 79.06%
Honey bee toxicity - 0.6634 66.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9455 94.55%

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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.25% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.59% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.21% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 96.10% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.72% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 95.19% 92.88%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.99% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL3837 P07711 Cathepsin L 93.39% 96.61%
CHEMBL261 P00915 Carbonic anhydrase I 93.05% 96.76%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.93% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.68% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.56% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 90.98% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.62% 97.14%
CHEMBL1949 P62937 Cyclophilin A 90.46% 98.57%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.13% 96.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.81% 96.00%
CHEMBL4072 P07858 Cathepsin B 89.52% 93.67%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 89.43% 85.83%
CHEMBL2535 P11166 Glucose transporter 88.98% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.50% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.39% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.78% 82.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.76% 93.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.72% 96.31%
CHEMBL259 P32245 Melanocortin receptor 4 86.54% 95.38%
CHEMBL1255126 O15151 Protein Mdm4 86.34% 90.20%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.07% 86.33%
CHEMBL4644 P41968 Melanocortin receptor 3 86.07% 99.52%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.01% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.99% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.77% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.82% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 83.61% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.92% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.86% 93.56%
CHEMBL283 P08254 Matrix metalloproteinase 3 82.52% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.44% 100.00%
CHEMBL2000 P03952 Plasma kallikrein 81.97% 93.92%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.65% 89.62%
CHEMBL2443 P49862 Kallikrein 7 81.53% 94.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.51% 97.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.22% 94.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.22% 92.08%

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 74336710
LOTUS LTS0224659
wikiData Q104170287