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(2S,3S,6R)-3-[[(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic 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 131e16c1-4415-4094-9870-fd58f8d30189
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines
IUPAC Name (2S,3S,6R)-3-[[(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES (Canonical) CC(C)CC(C(=O)NC(CCN(C)C(=N)N)CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N
SMILES (Isomeric) CC(C)C[C@@H](C(=O)N[C@@H](CCN(C)C(=N)N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
InChI InChI=1S/C23H37N9O6/c1-12(2)10-14(24)20(34)28-13(6-8-31(3)22(26)27)11-17(33)29-15-4-5-18(38-19(15)21(35)36)32-9-7-16(25)30-23(32)37/h4-5,7,9,12-15,18-19H,6,8,10-11,24H2,1-3H3,(H3,26,27)(H,28,34)(H,29,33)(H,35,36)(H2,25,30,37)/t13-,14-,15-,18+,19-/m0/s1
InChI Key CMEAFYGYVWZYDO-QERJWTBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H37N9O6
Molecular Weight 535.60 g/mol
Exact Mass 535.28667993 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -1.69
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,6R)-3-[[(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8024 80.24%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3798 37.98%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8561 85.61%
BSEP inhibitior + 0.7382 73.82%
P-glycoprotein inhibitior + 0.6719 67.19%
P-glycoprotein substrate + 0.7608 76.08%
CYP3A4 substrate + 0.6838 68.38%
CYP2C9 substrate - 0.6014 60.14%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.9281 92.81%
CYP2C9 inhibition - 0.8484 84.84%
CYP2C19 inhibition - 0.8480 84.80%
CYP2D6 inhibition - 0.8805 88.05%
CYP1A2 inhibition - 0.8018 80.18%
CYP2C8 inhibition - 0.6495 64.95%
CYP inhibitory promiscuity - 0.9901 99.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5985 59.85%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9547 95.47%
Skin irritation - 0.7594 75.94%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.6240 62.40%
Human Ether-a-go-go-Related Gene inhibition - 0.5591 55.91%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.7316 73.16%
skin sensitisation - 0.8348 83.48%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6716 67.16%
Acute Oral Toxicity (c) I 0.4974 49.74%
Estrogen receptor binding + 0.7500 75.00%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding + 0.5683 56.83%
Glucocorticoid receptor binding + 0.6218 62.18%
Aromatase binding + 0.6164 61.64%
PPAR gamma + 0.7242 72.42%
Honey bee toxicity - 0.8262 82.62%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8014 80.14%

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
CHEMBL2581 P07339 Cathepsin D 98.63% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.12% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.45% 93.10%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.72% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.25% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.64% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.16% 94.73%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.53% 85.30%
CHEMBL2514 O95665 Neurotensin receptor 2 87.70% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.48% 93.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.47% 85.11%
CHEMBL3891 P07384 Calpain 1 87.42% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.89% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.48% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.94% 93.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.80% 98.05%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.67% 96.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.02% 95.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.41% 88.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.78% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.74% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.52% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 82.26% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.16% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.38% 98.33%

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 15594886
LOTUS LTS0072413
wikiData Q104964386