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[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminopropanoyl)sulfamate

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 323027a5-8b82-4bd3-9564-d71087d03235
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleosides
IUPAC Name [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminopropanoyl)sulfamate
SMILES (Canonical) CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O)N
SMILES (Isomeric) CC(C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O)N
InChI InChI=1S/C13H18ClN7O7S/c1-4(15)11(24)20-29(25,26)27-2-5-7(22)8(23)12(28-5)21-3-17-6-9(16)18-13(14)19-10(6)21/h3-5,7-8,12,22-23H,2,15H2,1H3,(H,20,24)(H2,16,18,19)/t4?,5-,7-,8-,12-/m1/s1
InChI Key LZMCAAGVMFMSKC-IEJLNPMYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C13H18ClN7O7S
Molecular Weight 451.84 g/mol
Exact Mass 451.0676948 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -2.59
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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DTXSID30919732
9-{5-O-[(2-Amino-1-hydroxypropylidene)sulfamoyl]pentofuranosyl}-2-chloro-9H-purin-6-amine

2D Structure

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2D Structure of [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminopropanoyl)sulfamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8066 80.66%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3349 33.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8968 89.68%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6355 63.55%
P-glycoprotein inhibitior - 0.6243 62.43%
P-glycoprotein substrate - 0.5441 54.41%
CYP3A4 substrate + 0.5890 58.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8569 85.69%
CYP3A4 inhibition - 0.7786 77.86%
CYP2C9 inhibition - 0.7783 77.83%
CYP2C19 inhibition - 0.7643 76.43%
CYP2D6 inhibition - 0.8574 85.74%
CYP1A2 inhibition - 0.7606 76.06%
CYP2C8 inhibition - 0.6354 63.54%
CYP inhibitory promiscuity - 0.8688 86.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5929 59.29%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.9819 98.19%
Skin irritation - 0.7649 76.49%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.6591 65.91%
Human Ether-a-go-go-Related Gene inhibition - 0.7223 72.23%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.6752 67.52%
skin sensitisation - 0.8357 83.57%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7782 77.82%
Acute Oral Toxicity (c) III 0.5811 58.11%
Estrogen receptor binding + 0.6059 60.59%
Androgen receptor binding + 0.5957 59.57%
Thyroid receptor binding + 0.6744 67.44%
Glucocorticoid receptor binding - 0.4712 47.12%
Aromatase binding + 0.6947 69.47%
PPAR gamma + 0.6127 61.27%
Honey bee toxicity - 0.8823 88.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7217 72.17%
Fish aquatic toxicity + 0.8826 88.26%

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
CHEMBL226 P30542 Adenosine A1 receptor 99.69% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 95.74% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.34% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.97% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 91.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 90.16% 80.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.53% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.06% 92.29%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 88.36% 88.84%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.16% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.85% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.29% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.93% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.89% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.77% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.70% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.58% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.92% 95.89%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.05% 99.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.33% 96.67%

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 124642
LOTUS LTS0037076
wikiData Q82892304