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2-[[5-Amino-2-[(4-chloro-2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic 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 82e54826-ba8a-44e0-b012-c4053580a52a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[5-amino-2-[(4-chloro-2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid
SMILES (Canonical) C1=CC(=C(C(=C1C(=O)NC(CCCN)C(=O)NC(CCCN(C=O)O)C(=O)O)O)O)Cl
SMILES (Isomeric) C1=CC(=C(C(=C1C(=O)NC(CCCN)C(=O)NC(CCCN(C=O)O)C(=O)O)O)O)Cl
InChI InChI=1S/C18H25ClN4O8/c19-11-6-5-10(14(25)15(11)26)16(27)21-12(3-1-7-20)17(28)22-13(18(29)30)4-2-8-23(31)9-24/h5-6,9,12-13,25-26,31H,1-4,7-8,20H2,(H,21,27)(H,22,28)(H,29,30)
InChI Key AIPMDKSFYQRSQQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H25ClN4O8
Molecular Weight 460.90 g/mol
Exact Mass 460.1360915 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[5-Amino-2-[(4-chloro-2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6306 63.06%
Caco-2 - 0.9228 92.28%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5531 55.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6466 64.66%
P-glycoprotein inhibitior - 0.6316 63.16%
P-glycoprotein substrate + 0.5783 57.83%
CYP3A4 substrate + 0.6174 61.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8344 83.44%
CYP3A4 inhibition - 0.6284 62.84%
CYP2C9 inhibition - 0.8142 81.42%
CYP2C19 inhibition - 0.6577 65.77%
CYP2D6 inhibition - 0.8356 83.56%
CYP1A2 inhibition - 0.7269 72.69%
CYP2C8 inhibition - 0.6518 65.18%
CYP inhibitory promiscuity - 0.8298 82.98%
UGT catelyzed + 0.7362 73.62%
Carcinogenicity (binary) - 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.5720 57.20%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9786 97.86%
Skin irritation - 0.7491 74.91%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6793 67.93%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5106 51.06%
skin sensitisation - 0.8274 82.74%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7148 71.48%
Acute Oral Toxicity (c) III 0.6267 62.67%
Estrogen receptor binding + 0.7285 72.85%
Androgen receptor binding + 0.6740 67.40%
Thyroid receptor binding - 0.6063 60.63%
Glucocorticoid receptor binding + 0.5388 53.88%
Aromatase binding + 0.5358 53.58%
PPAR gamma + 0.6644 66.44%
Honey bee toxicity - 0.8833 88.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6452 64.52%
Fish aquatic toxicity - 0.5000 50.00%

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 96.40% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.62% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.43% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.21% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.06% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 91.49% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.39% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.22% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.95% 100.00%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 87.60% 92.80%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.17% 98.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.03% 89.34%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.95% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.90% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 85.89% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.35% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.05% 96.90%
CHEMBL1255126 O15151 Protein Mdm4 84.45% 90.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.14% 90.71%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.42% 94.01%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.48% 95.00%
CHEMBL3308 P55212 Caspase-6 81.41% 97.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.27% 92.29%
CHEMBL5028 O14672 ADAM10 80.52% 97.50%

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 163061213
LOTUS LTS0167047
wikiData Q103816154