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(2R)-2-[[2-(cyclopropanecarbonylamino)acetyl]amino]pentanedioic 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 12c06d0d-c7d0-439b-bd7b-dcacd50e51b7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R)-2-[[2-(cyclopropanecarbonylamino)acetyl]amino]pentanedioic acid
SMILES (Canonical) C1CC1C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
SMILES (Isomeric) C1CC1C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)O
InChI InChI=1S/C11H16N2O6/c14-8(5-12-10(17)6-1-2-6)13-7(11(18)19)3-4-9(15)16/h6-7H,1-5H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t7-/m1/s1
InChI Key BCFYNIXFCDJTQU-SSDOTTSWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C11H16N2O6
Molecular Weight 272.25 g/mol
Exact Mass 272.10083623 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.05
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-[[2-(cyclopropanecarbonylamino)acetyl]amino]pentanedioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5621 56.21%
Caco-2 - 0.9533 95.33%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7892 78.92%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.9230 92.30%
OATP1B3 inhibitior + 0.9519 95.19%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9633 96.33%
P-glycoprotein inhibitior - 0.9780 97.80%
P-glycoprotein substrate - 0.8653 86.53%
CYP3A4 substrate - 0.5140 51.40%
CYP2C9 substrate + 0.6598 65.98%
CYP2D6 substrate - 0.8556 85.56%
CYP3A4 inhibition - 0.8795 87.95%
CYP2C9 inhibition - 0.9471 94.71%
CYP2C19 inhibition - 0.9366 93.66%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.9619 96.19%
CYP2C8 inhibition - 0.9635 96.35%
CYP inhibitory promiscuity - 0.9925 99.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7517 75.17%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.8475 84.75%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8125 81.25%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6841 68.41%
skin sensitisation - 0.9422 94.22%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5614 56.14%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9069 90.69%
Acute Oral Toxicity (c) III 0.5185 51.85%
Estrogen receptor binding - 0.7819 78.19%
Androgen receptor binding - 0.7970 79.70%
Thyroid receptor binding - 0.6379 63.79%
Glucocorticoid receptor binding - 0.6224 62.24%
Aromatase binding - 0.7279 72.79%
PPAR gamma + 0.6100 61.00%
Honey bee toxicity - 0.9413 94.13%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.8539 85.39%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.45% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.55% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.11% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.11% 99.17%
CHEMBL236 P41143 Delta opioid receptor 92.64% 99.35%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 92.24% 98.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.35% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.81% 91.19%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 90.71% 96.67%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.22% 96.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 87.83% 89.33%
CHEMBL274 P51681 C-C chemokine receptor type 5 87.57% 98.77%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.69% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.88% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 84.48% 94.45%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 84.00% 93.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.27% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.05% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.00% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.29% 82.69%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.83% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.82% 90.71%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.72% 96.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.60% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.58% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.44% 96.47%
CHEMBL3553 P29597 Tyrosine-protein kinase TYK2 81.42% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.17% 97.21%
CHEMBL230 P35354 Cyclooxygenase-2 81.10% 89.63%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.35% 89.50%
CHEMBL1255126 O15151 Protein Mdm4 80.11% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.07% 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.
Blighia sapida

Cross-Links

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PubChem 163187840
LOTUS LTS0157567
wikiData Q104923281