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2-[[3-[(6-bromo-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

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 5c794b0e-fd39-4597-ab8d-8e79365ee8f1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-[(6-bromo-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62BrN11O8/c1-21(2)16-31-37(57)52(6)32(17-22(3)4)36(56)48-30(18-24-20-46-29-19-25(41)12-13-26(24)29)34(54)44-14-8-7-10-27(35(55)47-23(5)33(53)49-31)50-40(60)51-28(38(58)59)11-9-15-45-39(42)43/h12-13,19-23,27-28,30-32,46H,7-11,14-18H2,1-6H3,(H,44,54)(H,47,55)(H,48,56)(H,49,53)(H,58,59)(H4,42,43,45)(H2,50,51,60)
InChI Key VSWORHNYRRXESF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62BrN11O8
Molecular Weight 904.90 g/mol
Exact Mass 903.39662 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 8
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-[(6-bromo-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8934 89.34%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4964 49.64%
OATP2B1 inhibitior - 0.7105 71.05%
OATP1B1 inhibitior + 0.8421 84.21%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9393 93.93%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate + 0.8600 86.00%
CYP3A4 substrate + 0.7327 73.27%
CYP2C9 substrate - 0.6070 60.70%
CYP2D6 substrate - 0.8321 83.21%
CYP3A4 inhibition - 0.6780 67.80%
CYP2C9 inhibition - 0.6746 67.46%
CYP2C19 inhibition - 0.7040 70.40%
CYP2D6 inhibition - 0.8618 86.18%
CYP1A2 inhibition - 0.7571 75.71%
CYP2C8 inhibition + 0.6811 68.11%
CYP inhibitory promiscuity - 0.9184 91.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8222 82.22%
Carcinogenicity (trinary) Non-required 0.6004 60.04%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4148 41.48%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5949 59.49%
skin sensitisation - 0.8423 84.23%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8182 81.82%
Acute Oral Toxicity (c) III 0.5917 59.17%
Estrogen receptor binding + 0.8255 82.55%
Androgen receptor binding + 0.6353 63.53%
Thyroid receptor binding + 0.5946 59.46%
Glucocorticoid receptor binding - 0.5130 51.30%
Aromatase binding + 0.6804 68.04%
PPAR gamma + 0.7571 75.71%
Honey bee toxicity - 0.7600 76.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9726 97.26%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.58% 94.45%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.56% 88.42%
CHEMBL4644 P41968 Melanocortin receptor 3 95.09% 99.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.69% 90.71%
CHEMBL4608 P33032 Melanocortin receptor 5 94.47% 97.00%
CHEMBL4072 P07858 Cathepsin B 94.44% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.38% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.88% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.35% 89.62%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.98% 98.33%
CHEMBL204 P00734 Thrombin 92.49% 96.01%
CHEMBL4040 P28482 MAP kinase ERK2 92.41% 83.82%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 92.06% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.62% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.61% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.76% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.66% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.16% 96.31%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.13% 97.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.89% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.81% 96.00%
CHEMBL259 P32245 Melanocortin receptor 4 89.25% 95.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.50% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL261 P00915 Carbonic anhydrase I 87.85% 96.76%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.43% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 86.91% 94.75%
CHEMBL3837 P07711 Cathepsin L 86.57% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.02% 89.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.81% 95.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.28% 88.56%
CHEMBL1949 P62937 Cyclophilin A 85.01% 98.57%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.09% 99.15%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.88% 96.47%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.74% 93.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.35% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.08% 99.17%
CHEMBL3384 Q16512 Protein kinase N1 82.98% 80.71%
CHEMBL2535 P11166 Glucose transporter 82.96% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 82.78% 98.59%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.51% 96.90%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.30% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.73% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.37% 89.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.56% 95.93%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.53% 98.24%

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 75113071
LOTUS LTS0153528
wikiData Q105292577