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(2R,4R,5R)-2-[2-[(2,3-dibromo-4,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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 f4a62f2d-94f8-4821-bd55-e96f4a311450
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleosides
IUPAC Name (2R,4R,5R)-2-[2-[(2,3-dibromo-4,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES (Canonical) C1=C(C(=C(C(=C1O)O)Br)Br)CNC2=NC=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O
SMILES (Isomeric) C1=C(C(=C(C(=C1O)O)Br)Br)CNC2=NC=C3C(=N2)N(C=N3)[C@H]4C([C@H]([C@H](O4)CO)O)O
InChI InChI=1S/C17H17Br2N5O6/c18-10-6(1-8(26)12(27)11(10)19)2-20-17-21-3-7-15(23-17)24(5-22-7)16-14(29)13(28)9(4-25)30-16/h1,3,5,9,13-14,16,25-29H,2,4H2,(H,20,21,23)/t9-,13+,14?,16-/m1/s1
InChI Key CXRBCOSPCCTAOA-OJXZYMPHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H17Br2N5O6
Molecular Weight 547.20 g/mol
Exact Mass 546.95251 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4R,5R)-2-[2-[(2,3-dibromo-4,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9412 94.12%
Caco-2 - 0.9136 91.36%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.3166 31.66%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8696 86.96%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8198 81.98%
P-glycoprotein inhibitior - 0.7083 70.83%
P-glycoprotein substrate - 0.6523 65.23%
CYP3A4 substrate + 0.5599 55.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8464 84.64%
CYP3A4 inhibition - 0.7983 79.83%
CYP2C9 inhibition - 0.8367 83.67%
CYP2C19 inhibition - 0.8961 89.61%
CYP2D6 inhibition - 0.8401 84.01%
CYP1A2 inhibition - 0.5734 57.34%
CYP2C8 inhibition + 0.5574 55.74%
CYP inhibitory promiscuity - 0.8044 80.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8438 84.38%
Carcinogenicity (trinary) Non-required 0.4972 49.72%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9606 96.06%
Skin irritation - 0.7589 75.89%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5978 59.78%
Micronuclear + 0.9900 99.00%
Hepatotoxicity - 0.5444 54.44%
skin sensitisation - 0.8457 84.57%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7991 79.91%
Acute Oral Toxicity (c) III 0.5191 51.91%
Estrogen receptor binding + 0.7206 72.06%
Androgen receptor binding + 0.6878 68.78%
Thyroid receptor binding + 0.7160 71.60%
Glucocorticoid receptor binding + 0.5762 57.62%
Aromatase binding + 0.7702 77.02%
PPAR gamma + 0.6934 69.34%
Honey bee toxicity - 0.8468 84.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.4418 44.18%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.57% 91.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 98.11% 91.38%
CHEMBL308 P06493 Cyclin-dependent kinase 1 95.45% 91.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.35% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 94.81% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.91% 99.15%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 93.69% 80.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 93.65% 89.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.48% 92.88%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.93% 97.36%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.13% 89.44%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.49% 91.24%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.05% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.97% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 88.74% 94.75%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.44% 95.64%
CHEMBL1827 O76074 Phosphodiesterase 5A 88.29% 99.55%
CHEMBL3589 P55263 Adenosine kinase 87.81% 98.05%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.55% 98.46%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.16% 93.40%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 86.67% 95.39%
CHEMBL226 P30542 Adenosine A1 receptor 86.14% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.48% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.02% 95.83%
CHEMBL301 P24941 Cyclin-dependent kinase 2 83.17% 91.23%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 83.16% 81.88%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.67% 97.53%
CHEMBL3891 P07384 Calpain 1 80.48% 93.04%
CHEMBL2581 P07339 Cathepsin D 80.47% 98.95%
CHEMBL4208 P20618 Proteasome component C5 80.15% 90.00%

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 163185184
LOTUS LTS0116923
wikiData Q104972058