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(4-sulfooxyphenyl)methyl (2S)-2-[[(2S,4S)-2-(dimethylamino)-4-methylhexanoyl]amino]-3-(1H-indol-3-yl)propanoate

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 77103c3d-a645-4e06-96e3-0cc744e5464d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (4-sulfooxyphenyl)methyl (2S)-2-[[(2S,4S)-2-(dimethylamino)-4-methylhexanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H35N3O7S/c1-5-18(2)14-25(30(3)4)26(31)29-24(15-20-16-28-23-9-7-6-8-22(20)23)27(32)36-17-19-10-12-21(13-11-19)37-38(33,34)35/h6-13,16,18,24-25,28H,5,14-15,17H2,1-4H3,(H,29,31)(H,33,34,35)/t18-,24-,25-/m0/s1
InChI Key WDFYWWGDTRJXQU-WDNCENIBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H35N3O7S
Molecular Weight 545.60 g/mol
Exact Mass 545.21957164 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4-sulfooxyphenyl)methyl (2S)-2-[[(2S,4S)-2-(dimethylamino)-4-methylhexanoyl]amino]-3-(1H-indol-3-yl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9373 93.73%
Caco-2 - 0.7894 78.94%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4217 42.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8866 88.66%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior + 0.5914 59.14%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9843 98.43%
P-glycoprotein inhibitior + 0.8422 84.22%
P-glycoprotein substrate + 0.6283 62.83%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7114 71.14%
CYP3A4 inhibition - 0.6838 68.38%
CYP2C9 inhibition - 0.6935 69.35%
CYP2C19 inhibition - 0.7236 72.36%
CYP2D6 inhibition - 0.8550 85.50%
CYP1A2 inhibition - 0.7051 70.51%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6981 69.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5861 58.61%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9769 97.69%
Eye irritation - 0.9570 95.70%
Skin irritation - 0.7709 77.09%
Skin corrosion - 0.9170 91.70%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7949 79.49%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6475 64.75%
skin sensitisation - 0.8469 84.69%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7137 71.37%
Acute Oral Toxicity (c) III 0.5706 57.06%
Estrogen receptor binding + 0.6533 65.33%
Androgen receptor binding + 0.8248 82.48%
Thyroid receptor binding + 0.5410 54.10%
Glucocorticoid receptor binding + 0.6814 68.14%
Aromatase binding - 0.5835 58.35%
PPAR gamma + 0.6838 68.38%
Honey bee toxicity - 0.7338 73.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9885 98.85%

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 99.50% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.79% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.31% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.31% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 95.89% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.57% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.03% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.45% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.78% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 90.08% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.52% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.28% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 88.81% 94.73%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.55% 100.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 87.50% 95.48%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.30% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.26% 91.11%
CHEMBL2535 P11166 Glucose transporter 85.69% 98.75%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.94% 92.68%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.87% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.47% 91.19%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.37% 88.56%
CHEMBL1808 P12821 Angiotensin-converting enzyme 83.05% 93.39%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.59% 91.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.28% 96.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.59% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.51% 95.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.84% 92.67%

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 163188547
LOTUS LTS0055303
wikiData Q105302331