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SB-203207

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 63b1664e-483e-462e-b7a7-4a8fb25596e6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name (4aR,6S,7R,7aS)-7-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyl]acetyl]amino]-4-carbamoyl-6-hydroxy-2-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
InChI Key HDXFGBFIEQUETL-IVWWPFAYSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C19H31N5O8S
Molecular Weight 489.50 g/mol
Exact Mass 489.18933414 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -2.94
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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CHEMBL74395
(4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pentanoylsulfamoyl)-acetylamino]-4-carbamoyl-6-hydroxy-2-methyl-2,4a,5,6,7,7a-hexahydro-1H-[2]pyrindine-7-carboxylic acid
BDBM50093003
(4aR,6S,7R,7aS)-7-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyl]acetyl]amino]-4-carbamoyl-6-hydroxy-2-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid

2D Structure

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2D Structure of SB-203207

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8996 89.96%
Caco-2 - 0.8514 85.14%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.3916 39.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8892 88.92%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.9092 90.92%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8796 87.96%
P-glycoprotein inhibitior - 0.5210 52.10%
P-glycoprotein substrate + 0.8071 80.71%
CYP3A4 substrate + 0.6414 64.14%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8118 81.18%
CYP3A4 inhibition - 0.9440 94.40%
CYP2C9 inhibition - 0.7397 73.97%
CYP2C19 inhibition - 0.7352 73.52%
CYP2D6 inhibition - 0.8781 87.81%
CYP1A2 inhibition - 0.7691 76.91%
CYP2C8 inhibition - 0.7722 77.22%
CYP inhibitory promiscuity - 0.9570 95.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5811 58.11%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.9711 97.11%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9128 91.28%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4429 44.29%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6520 65.20%
skin sensitisation - 0.8272 82.72%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8877 88.77%
Acute Oral Toxicity (c) III 0.5620 56.20%
Estrogen receptor binding - 0.5358 53.58%
Androgen receptor binding + 0.6513 65.13%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5883 58.83%
Aromatase binding - 0.5151 51.51%
PPAR gamma + 0.5806 58.06%
Honey bee toxicity - 0.8248 82.48%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.8995 89.95%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.34% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 93.56% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.60% 95.56%
CHEMBL261 P00915 Carbonic anhydrase I 91.91% 96.76%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.48% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.27% 93.03%
CHEMBL226 P30542 Adenosine A1 receptor 87.52% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.52% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.57% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.92% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.88% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.82% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 84.26% 91.19%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.75% 95.58%
CHEMBL255 P29275 Adenosine A2b receptor 83.31% 98.59%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.23% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.55% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.94% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.62% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.48% 96.95%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.35% 98.89%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.16% 96.38%

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 9957177
LOTUS LTS0086261
wikiData Q77625263