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(2S)-2-amino-3-[5-[[(1R,14R,19S)-11-hydroxy-18-oxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7(22),8,10,16-hexaen-20-yl]sulfanyl]-3-methylimidazol-4-yl]propanoic 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 c9378e0e-a437-4063-a76c-0ee05317eb79
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives
IUPAC Name (2S)-2-amino-3-[5-[[(1R,14R,19S)-11-hydroxy-18-oxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7(22),8,10,16-hexaen-20-yl]sulfanyl]-3-methylimidazol-4-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H22N6O4S2/c1-30-8-28-23(11(30)4-10(26)24(34)35)37-22-19-12(32)5-13-25(22)6-14(36-13)29-18-16(25)20-15-9(2-3-31(19)20)7-27-17(15)21(18)33/h5,7-8,10,14,19,22H,2-4,6,26H2,1H3,(H2,27,29,33,34,35)/p+1/t10-,14+,19-,22?,25+/m0/s1
InChI Key ARYKGGHKIXVLJL-YIAFZJLRSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H23N6O4S2+
Molecular Weight 535.60 g/mol
Exact Mass 535.12222058 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -0.02
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-amino-3-[5-[[(1R,14R,19S)-11-hydroxy-18-oxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7(22),8,10,16-hexaen-20-yl]sulfanyl]-3-methylimidazol-4-yl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5657 56.57%
Caco-2 - 0.8851 88.51%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Nucleus 0.4597 45.97%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8577 85.77%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6329 63.29%
P-glycoprotein inhibitior + 0.6014 60.14%
P-glycoprotein substrate + 0.7842 78.42%
CYP3A4 substrate + 0.6981 69.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8519 85.19%
CYP3A4 inhibition - 0.7262 72.62%
CYP2C9 inhibition - 0.6480 64.80%
CYP2C19 inhibition - 0.6486 64.86%
CYP2D6 inhibition - 0.8024 80.24%
CYP1A2 inhibition - 0.6400 64.00%
CYP2C8 inhibition + 0.7141 71.41%
CYP inhibitory promiscuity - 0.6319 63.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5452 54.52%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9535 95.35%
Skin irritation - 0.7503 75.03%
Skin corrosion - 0.9136 91.36%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5676 56.76%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6184 61.84%
skin sensitisation - 0.8185 81.85%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9838 98.38%
Acute Oral Toxicity (c) III 0.5752 57.52%
Estrogen receptor binding + 0.7549 75.49%
Androgen receptor binding + 0.7459 74.59%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding + 0.6880 68.80%
Aromatase binding + 0.7336 73.36%
PPAR gamma + 0.6605 66.05%
Honey bee toxicity - 0.7768 77.68%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9711 97.11%

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
CHEMBL204 P00734 Thrombin 99.69% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.61% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.16% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.33% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.79% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.22% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.17% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 90.80% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.56% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.38% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.35% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 89.08% 89.63%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.07% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.55% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.01% 91.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.89% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.11% 94.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.83% 92.68%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.75% 95.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.32% 99.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.50% 90.24%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.23% 95.17%

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 163191637
LOTUS LTS0183712
wikiData Q104917645