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[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-1-[2-[[3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-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 9dbdcaa1-6222-479a-a60e-7698c016f6e3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[[3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44Cl2N6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)
InChI Key RLHOQMQWBDVOPM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44Cl2N6O9S
Molecular Weight 723.70 g/mol
Exact Mass 722.2267536 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.26
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 [2-[4-(Diaminomethylideneamino)butylcarbamoyl]-1-[2-[[3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-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 - 0.8625 86.25%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4044 40.44%
OATP2B1 inhibitior - 0.7124 71.24%
OATP1B1 inhibitior + 0.8086 80.86%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9059 90.59%
P-glycoprotein inhibitior + 0.7179 71.79%
P-glycoprotein substrate + 0.8553 85.53%
CYP3A4 substrate + 0.7308 73.08%
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 + 0.6393 63.93%
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 - 0.9260 92.60%
Skin irritation - 0.7531 75.31%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4827 48.27%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5347 53.47%
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 - 0.8205 82.05%
Acute Oral Toxicity (c) III 0.5723 57.23%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.7008 70.08%
Thyroid receptor binding + 0.5683 56.83%
Glucocorticoid receptor binding + 0.6419 64.19%
Aromatase binding + 0.6266 62.66%
PPAR gamma + 0.7193 71.93%
Honey bee toxicity - 0.7326 73.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
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 99.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.96% 93.67%
CHEMBL204 P00734 Thrombin 98.00% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.69% 94.45%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 97.22% 95.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 97.15% 97.21%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 97.09% 95.52%
CHEMBL261 P00915 Carbonic anhydrase I 96.66% 96.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.21% 91.11%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 96.19% 88.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.16% 85.31%
CHEMBL4040 P28482 MAP kinase ERK2 95.71% 83.82%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.28% 98.05%
CHEMBL340 P08684 Cytochrome P450 3A4 94.74% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.74% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.88% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.64% 94.66%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 93.50% 96.25%
CHEMBL2514 O95665 Neurotensin receptor 2 92.62% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.79% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.64% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.93% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.65% 97.09%
CHEMBL238 Q01959 Dopamine transporter 89.86% 95.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.64% 96.90%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.61% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.50% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 89.44% 98.59%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.30% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.82% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.65% 93.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.59% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.03% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.49% 95.58%
CHEMBL5646 Q6L5J4 FML2_HUMAN 86.75% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.74% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.62% 93.03%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.31% 89.33%
CHEMBL5028 O14672 ADAM10 85.21% 97.50%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 84.74% 83.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.42% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 83.69% 80.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.69% 96.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.41% 94.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.97% 90.24%
CHEMBL3729 P22748 Carbonic anhydrase IV 82.90% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.83% 96.95%
CHEMBL4805 Q99572 P2X purinoceptor 7 82.69% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.32% 97.29%
CHEMBL3837 P07711 Cathepsin L 82.26% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.91% 97.14%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 81.82% 81.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.31% 91.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.28% 85.11%
CHEMBL222 P23975 Norepinephrine transporter 80.98% 96.06%

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 85184496
LOTUS LTS0062896
wikiData Q104196719