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2-[[2-[[2,5-Diamino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic 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 46137b18-559e-40c8-831f-b87da5d23342
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2,5-diamino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H37N9O7/c1-9(2)14(21(36)30-10(3)23(37)38)31-20(35)12(25)5-4-11(24)6-13-16(33)17(34)22(39-13)32-8-29-15-18(26)27-7-28-19(15)32/h7-14,16-17,22,33-34H,4-6,24-25H2,1-3H3,(H,30,36)(H,31,35)(H,37,38)(H2,26,27,28)
InChI Key DOCMEZCWRQEKOV-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H37N9O7
Molecular Weight 551.60 g/mol
Exact Mass 551.28159455 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -2.42
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7123 71.23%
Caco-2 - 0.8761 87.61%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.3818 38.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9225 92.25%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8099 80.99%
BSEP inhibitior - 0.8689 86.89%
P-glycoprotein inhibitior - 0.4347 43.47%
P-glycoprotein substrate + 0.6735 67.35%
CYP3A4 substrate + 0.5960 59.60%
CYP2C9 substrate - 0.5952 59.52%
CYP2D6 substrate - 0.8423 84.23%
CYP3A4 inhibition - 0.8521 85.21%
CYP2C9 inhibition - 0.9152 91.52%
CYP2C19 inhibition - 0.9045 90.45%
CYP2D6 inhibition - 0.9327 93.27%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition - 0.6645 66.45%
CYP inhibitory promiscuity - 0.9472 94.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5651 56.51%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9477 94.77%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6891 68.91%
Human Ether-a-go-go-Related Gene inhibition - 0.7581 75.81%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.6163 61.63%
skin sensitisation - 0.8798 87.98%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7857 78.57%
Acute Oral Toxicity (c) III 0.6782 67.82%
Estrogen receptor binding + 0.7020 70.20%
Androgen receptor binding - 0.4825 48.25%
Thyroid receptor binding + 0.5786 57.86%
Glucocorticoid receptor binding + 0.5546 55.46%
Aromatase binding + 0.6016 60.16%
PPAR gamma + 0.6803 68.03%
Honey bee toxicity - 0.8864 88.64%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.4319 43.19%

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 98.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.46% 98.95%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 94.36% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.41% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.57% 93.10%
CHEMBL221 P23219 Cyclooxygenase-1 89.83% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.55% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.57% 98.33%
CHEMBL2514 O95665 Neurotensin receptor 2 88.23% 100.00%
CHEMBL3308 P55212 Caspase-6 88.01% 97.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.39% 96.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 87.33% 95.48%
CHEMBL3401 O75469 Pregnane X receptor 87.28% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 86.99% 83.82%
CHEMBL3776 Q14790 Caspase-8 86.63% 97.06%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.34% 88.84%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.99% 95.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.87% 99.23%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 84.63% 96.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.09% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.95% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.11% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.87% 96.90%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.16% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.89% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.60% 96.47%
CHEMBL2535 P11166 Glucose transporter 81.51% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.30% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%

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 75311160
LOTUS LTS0153846
wikiData Q103818571