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2-[[2-(carbamoylamino)acetyl]amino]-N-[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide

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 8ea85b9b-bcc2-4726-94f8-cba6b588d6c4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-(carbamoylamino)acetyl]amino]-N-[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide
SMILES (Canonical) C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CNC(=O)C(CCC(=O)N)NC(=O)CNC(=O)N)O)O
SMILES (Isomeric) C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CNC(=O)C(CCC(=O)N)NC(=O)CNC(=O)N)O)O
InChI InChI=1S/C17H25N7O9/c18-9(25)2-1-7(23-10(26)5-21-16(19)31)15(30)20-4-8-11(27)12(28)13(33-8)6-3-22-17(32)24-14(6)29/h3,7-8,11-13,27-28H,1-2,4-5H2,(H2,18,25)(H,20,30)(H,23,26)(H3,19,21,31)(H2,22,24,29,32)/t7?,8-,11-,12-,13+/m1/s1
InChI Key GUGMQPOGUDNZHB-GWCDHXAXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H25N7O9
Molecular Weight 471.40 g/mol
Exact Mass 471.17137540 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP -5.50
Atomic LogP (AlogP) -5.24
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-(carbamoylamino)acetyl]amino]-N-[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8402 84.02%
Caco-2 - 0.9327 93.27%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.5669 56.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8712 87.12%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9311 93.11%
BSEP inhibitior - 0.7839 78.39%
P-glycoprotein inhibitior - 0.5052 50.52%
P-glycoprotein substrate - 0.5215 52.15%
CYP3A4 substrate + 0.6023 60.23%
CYP2C9 substrate - 0.7852 78.52%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.8045 80.45%
CYP2C9 inhibition - 0.9128 91.28%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.8808 88.08%
CYP2C8 inhibition - 0.7883 78.83%
CYP inhibitory promiscuity - 0.9526 95.26%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6688 66.88%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9704 97.04%
Skin irritation - 0.7789 77.89%
Skin corrosion - 0.9339 93.39%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6891 68.91%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8633 86.33%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.9276 92.76%
Acute Oral Toxicity (c) III 0.6128 61.28%
Estrogen receptor binding + 0.6329 63.29%
Androgen receptor binding - 0.5616 56.16%
Thyroid receptor binding + 0.6269 62.69%
Glucocorticoid receptor binding - 0.5114 51.14%
Aromatase binding + 0.6012 60.12%
PPAR gamma + 0.6040 60.40%
Honey bee toxicity - 0.7992 79.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.9638 96.38%

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 99.66% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.87% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.66% 83.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.12% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.84% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.53% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.71% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 88.69% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.24% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.14% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.38% 89.00%
CHEMBL2535 P11166 Glucose transporter 87.04% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.72% 99.23%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.65% 82.86%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.23% 97.21%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.77% 97.23%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.39% 89.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.55% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.44% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.23% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.10% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.02% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 80.06% 100.00%

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 163109126
LOTUS LTS0205275
wikiData Q105020124