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2-[[2,5-Diamino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoic 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 ba162971-70c8-41b2-8349-2c5b78572df4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2,5-diamino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H30N8O6/c1-8(2)12(20(32)33)27-18(31)10(22)4-3-9(21)5-11-14(29)15(30)19(34-11)28-7-26-13-16(23)24-6-25-17(13)28/h5-10,12,14-15,19,29-30H,3-4,21-22H2,1-2H3,(H,27,31)(H,32,33)(H2,23,24,25)
InChI Key UDECQDDIZRDHFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30N8O6
Molecular Weight 478.50 g/mol
Exact Mass 478.22883071 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -1.80
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2,5-Diamino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8473 84.73%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4239 42.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9039 90.39%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8788 87.88%
BSEP inhibitior - 0.8531 85.31%
P-glycoprotein inhibitior - 0.5523 55.23%
P-glycoprotein substrate + 0.6811 68.11%
CYP3A4 substrate + 0.5820 58.20%
CYP2C9 substrate - 0.5952 59.52%
CYP2D6 substrate - 0.8421 84.21%
CYP3A4 inhibition - 0.6814 68.14%
CYP2C9 inhibition - 0.8435 84.35%
CYP2C19 inhibition - 0.8525 85.25%
CYP2D6 inhibition - 0.9068 90.68%
CYP1A2 inhibition - 0.8733 87.33%
CYP2C8 inhibition - 0.5978 59.78%
CYP inhibitory promiscuity - 0.8905 89.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5365 53.65%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9696 96.96%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6917 69.17%
Micronuclear + 0.9500 95.00%
Hepatotoxicity - 0.5308 53.08%
skin sensitisation - 0.8651 86.51%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7689 76.89%
Acute Oral Toxicity (c) III 0.6177 61.77%
Estrogen receptor binding + 0.6888 68.88%
Androgen receptor binding - 0.5296 52.96%
Thyroid receptor binding + 0.5938 59.38%
Glucocorticoid receptor binding - 0.4645 46.45%
Aromatase binding + 0.5548 55.48%
PPAR gamma + 0.6307 63.07%
Honey bee toxicity - 0.8956 89.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.7416 74.16%

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 98.63% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.70% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.74% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.57% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.53% 93.56%
CHEMBL2535 P11166 Glucose transporter 88.04% 98.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.62% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.60% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.92% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 86.69% 90.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.68% 93.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.68% 93.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.22% 90.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.86% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.87% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 84.40% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.28% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.11% 92.29%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 83.82% 95.48%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.81% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.52% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.81% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 81.68% 100.00%
CHEMBL3776 Q14790 Caspase-8 80.83% 97.06%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.76% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.71% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.67% 90.71%
CHEMBL5028 O14672 ADAM10 80.38% 97.50%

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 75311163
LOTUS LTS0099552
wikiData Q104198081