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Cpad

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 30ebe8d4-b5a7-4216-873e-bd63db4ad996
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine nucleotide sugars
IUPAC Name [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-1-ium-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES (Canonical) C1=CC(=[NH+]C(=C1)C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
SMILES (Isomeric) C1=CC(=[NH+]C(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1
InChI Key LFERELMXERXKKQ-KMXXXSRASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H27N7O14P2
Molecular Weight 663.40 g/mol
Exact Mass 663.10912256 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP -5.80
Atomic LogP (AlogP) -3.58
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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CHEMBL1235132
BDBM50368955

2D Structure

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2D Structure of Cpad

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7629 76.29%
Caco-2 - 0.8807 88.07%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.3290 32.90%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.9196 91.96%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6143 61.43%
P-glycoprotein inhibitior + 0.6832 68.32%
P-glycoprotein substrate + 0.5363 53.63%
CYP3A4 substrate + 0.6478 64.78%
CYP2C9 substrate - 0.8013 80.13%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.8853 88.53%
CYP2C9 inhibition - 0.9157 91.57%
CYP2C19 inhibition - 0.9034 90.34%
CYP2D6 inhibition - 0.9110 91.10%
CYP1A2 inhibition - 0.8805 88.05%
CYP2C8 inhibition + 0.6827 68.27%
CYP inhibitory promiscuity - 0.9126 91.26%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5239 52.39%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.7655 76.55%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4270 42.70%
Micronuclear + 1.0000 100.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8482 84.82%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8142 81.42%
Acute Oral Toxicity (c) II 0.4279 42.79%
Estrogen receptor binding + 0.7586 75.86%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding + 0.5731 57.31%
Glucocorticoid receptor binding + 0.6227 62.27%
Aromatase binding + 0.6924 69.24%
PPAR gamma + 0.7608 76.08%
Honey bee toxicity - 0.7616 76.16%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4085 40.85%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.63% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 95.30% 80.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.00% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.25% 97.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.80% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.61% 94.73%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 88.47% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.49% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.21% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.52% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.92% 97.09%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.33% 82.86%
CHEMBL3902 P09211 Glutathione S-transferase Pi 84.98% 93.81%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.78% 93.65%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 84.57% 95.48%
CHEMBL3891 P07384 Calpain 1 83.30% 93.04%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.97% 88.00%
CHEMBL2581 P07339 Cathepsin D 82.54% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.36% 91.11%
CHEMBL2535 P11166 Glucose transporter 82.17% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 81.45% 95.93%

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 5289104
NPASS NPC21461
ChEMBL CHEMBL1235132