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[1-[2-[[3-(3-Chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate

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 8a5e77d8-34fe-4df8-9b5c-8c0c9d3cf8bf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [1-[2-[[3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H45ClN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)
InChI Key LNRXFFGKAKWQCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H45ClN6O9S
Molecular Weight 689.20 g/mol
Exact Mass 688.2657259 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[2-[[3-(3-Chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9279 92.79%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4044 40.44%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8815 88.15%
P-glycoprotein inhibitior + 0.7055 70.55%
P-glycoprotein substrate + 0.8490 84.90%
CYP3A4 substrate + 0.7290 72.90%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.7884 78.84%
CYP3A4 inhibition - 0.5172 51.72%
CYP2C9 inhibition - 0.6886 68.86%
CYP2C19 inhibition - 0.6361 63.61%
CYP2D6 inhibition - 0.8358 83.58%
CYP1A2 inhibition - 0.7334 73.34%
CYP2C8 inhibition + 0.6659 66.59%
CYP inhibitory promiscuity - 0.7338 73.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.5065 50.65%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9766 97.66%
Eye irritation - 0.9339 93.39%
Skin irritation - 0.7531 75.31%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5971 59.71%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5567 55.67%
skin sensitisation - 0.8257 82.57%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7843 78.43%
Acute Oral Toxicity (c) III 0.5723 57.23%
Estrogen receptor binding + 0.8330 83.30%
Androgen receptor binding + 0.6825 68.25%
Thyroid receptor binding + 0.5611 56.11%
Glucocorticoid receptor binding + 0.6677 66.77%
Aromatase binding + 0.6444 64.44%
PPAR gamma + 0.7399 73.99%
Honey bee toxicity - 0.7480 74.80%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9700 97.00%

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 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.50% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.57% 93.67%
CHEMBL204 P00734 Thrombin 98.50% 96.01%
CHEMBL4040 P28482 MAP kinase ERK2 98.42% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.40% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.87% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.05% 91.11%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 96.61% 95.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.30% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 95.64% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.96% 98.33%
CHEMBL261 P00915 Carbonic anhydrase I 93.90% 96.76%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.71% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.65% 100.00%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 93.19% 88.33%
CHEMBL2514 O95665 Neurotensin receptor 2 92.83% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 92.08% 96.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.19% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.79% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.64% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.54% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.28% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.85% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.59% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.40% 97.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 89.03% 95.52%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.00% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.73% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 88.17% 98.59%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.96% 96.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.55% 96.90%
CHEMBL5028 O14672 ADAM10 87.18% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.06% 100.00%
CHEMBL3729 P22748 Carbonic anhydrase IV 87.04% 99.23%
CHEMBL5646 Q6L5J4 FML2_HUMAN 86.27% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.21% 92.88%
CHEMBL4208 P20618 Proteasome component C5 85.31% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.47% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.45% 95.58%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.16% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.87% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.45% 97.14%
CHEMBL3025 P23280 Carbonic anhydrase VI 82.86% 97.50%
CHEMBL3384 Q16512 Protein kinase N1 82.56% 80.71%
CHEMBL238 Q01959 Dopamine transporter 81.80% 95.88%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.53% 96.37%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 81.39% 96.67%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.20% 97.53%
CHEMBL3202 P48147 Prolyl endopeptidase 81.16% 90.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.72% 94.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.15% 93.81%
CHEMBL4805 Q99572 P2X purinoceptor 7 80.05% 97.50%

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 44378020
LOTUS LTS0133913
wikiData Q104171137