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2-[[3-[(6-chloro-5-hydroxy-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 0bdca145-bf59-45bf-aa15-ab2b2c5473ad
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[3-[(6-chloro-5-hydroxy-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) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CNC3=CC(=C(C=C32)O)Cl)CC(C)C)C)CC(C)C
SMILES (Isomeric) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CNC3=CC(=C(C=C32)O)Cl)CC(C)C)C)CC(C)C
InChI InChI=1S/C40H62ClN11O9/c1-20(2)14-30-37(58)52(6)31(15-21(3)4)36(57)48-29(16-23-19-46-28-18-25(41)32(53)17-24(23)28)34(55)44-12-8-7-10-26(35(56)47-22(5)33(54)49-30)50-40(61)51-27(38(59)60)11-9-13-45-39(42)43/h17-22,26-27,29-31,46,53H,7-16H2,1-6H3,(H,44,55)(H,47,56)(H,48,57)(H,49,54)(H,59,60)(H4,42,43,45)(H2,50,51,61)
InChI Key SBRDICXOWWETEM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62ClN11O9
Molecular Weight 876.40 g/mol
Exact Mass 875.4420503 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.94
H-Bond Acceptor 9
H-Bond Donor 11
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-chloro-5-hydroxy-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 + 0.9340 93.40%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.3817 38.17%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8217 82.17%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9478 94.78%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.8560 85.60%
CYP3A4 substrate + 0.7432 74.32%
CYP2C9 substrate - 0.6062 60.62%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.6352 63.52%
CYP2C9 inhibition - 0.7148 71.48%
CYP2C19 inhibition - 0.6648 66.48%
CYP2D6 inhibition - 0.8315 83.15%
CYP1A2 inhibition - 0.7424 74.24%
CYP2C8 inhibition + 0.6854 68.54%
CYP inhibitory promiscuity - 0.8740 87.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5946 59.46%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4617 46.17%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5693 56.93%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4583 45.83%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding + 0.8167 81.67%
Androgen receptor binding + 0.6351 63.51%
Thyroid receptor binding + 0.6024 60.24%
Glucocorticoid receptor binding - 0.5072 50.72%
Aromatase binding + 0.6843 68.43%
PPAR gamma + 0.7541 75.41%
Honey bee toxicity - 0.7421 74.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5352 53.52%
Fish aquatic toxicity + 0.9697 96.97%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.69% 91.11%
CHEMBL204 P00734 Thrombin 99.05% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.68% 94.45%
CHEMBL4072 P07858 Cathepsin B 96.71% 93.67%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 95.73% 88.42%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.04% 98.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.02% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.91% 90.71%
CHEMBL4608 P33032 Melanocortin receptor 5 93.68% 97.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 93.17% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 92.65% 94.75%
CHEMBL4040 P28482 MAP kinase ERK2 92.53% 83.82%
CHEMBL259 P32245 Melanocortin receptor 4 92.46% 95.38%
CHEMBL4644 P41968 Melanocortin receptor 3 92.38% 99.52%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.23% 95.34%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.78% 89.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.48% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.38% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.20% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.89% 89.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.98% 96.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.93% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.89% 92.88%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.26% 99.15%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.00% 96.47%
CHEMBL3384 Q16512 Protein kinase N1 88.89% 80.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.52% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.50% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.49% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.31% 96.00%
CHEMBL3729 P22748 Carbonic anhydrase IV 88.27% 99.23%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.19% 96.31%
CHEMBL217 P14416 Dopamine D2 receptor 87.89% 95.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.80% 100.00%
CHEMBL261 P00915 Carbonic anhydrase I 87.71% 96.76%
CHEMBL3837 P07711 Cathepsin L 86.74% 96.61%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.70% 97.23%
CHEMBL1949 P62937 Cyclophilin A 86.38% 98.57%
CHEMBL226 P30542 Adenosine A1 receptor 86.22% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.56% 96.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.41% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.06% 98.05%
CHEMBL221 P23219 Cyclooxygenase-1 84.61% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.58% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 83.66% 98.59%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.26% 96.61%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.18% 92.32%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.10% 97.50%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 82.46% 95.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.10% 96.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.95% 98.24%
CHEMBL340 P08684 Cytochrome P450 3A4 81.90% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.75% 97.64%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.68% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.05% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.65% 90.24%

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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Cross-Links

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PubChem 72819069
LOTUS LTS0014338
wikiData Q105249633