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Phosalacine

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 c82e48d5-453a-4498-b95f-90118df88a6f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H28N3O6P/c1-8(2)7-11(14(20)21)17-12(18)9(3)16-13(19)10(15)5-6-24(4,22)23/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)(H,22,23)/t9-,10-,11-/m0/s1
InChI Key GRIZBDACBCXJCF-DCAQKATOSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C14H28N3O6P
Molecular Weight 365.36 g/mol
Exact Mass 365.17157262 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -0.28
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Phosalacine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7626 76.26%
Caco-2 - 0.8146 81.46%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6401 64.01%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.9500 95.00%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9750 97.50%
P-glycoprotein inhibitior - 0.8286 82.86%
P-glycoprotein substrate + 0.5229 52.29%
CYP3A4 substrate + 0.5075 50.75%
CYP2C9 substrate + 0.5936 59.36%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.8521 85.21%
CYP2C9 inhibition - 0.8902 89.02%
CYP2C19 inhibition - 0.8621 86.21%
CYP2D6 inhibition - 0.9398 93.98%
CYP1A2 inhibition - 0.8645 86.45%
CYP2C8 inhibition - 0.9641 96.41%
CYP inhibitory promiscuity - 0.9965 99.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.6391 63.91%
Eye corrosion - 0.9404 94.04%
Eye irritation - 0.9934 99.34%
Skin irritation - 0.8188 81.88%
Skin corrosion - 0.9112 91.12%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6152 61.52%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6170 61.70%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5683 56.83%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.5670 56.70%
Androgen receptor binding - 0.6685 66.85%
Thyroid receptor binding + 0.6653 66.53%
Glucocorticoid receptor binding - 0.4701 47.01%
Aromatase binding - 0.5416 54.16%
PPAR gamma + 0.5621 56.21%
Honey bee toxicity - 0.9068 90.68%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.5956 59.56%

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 99.15% 83.82%
CHEMBL236 P41143 Delta opioid receptor 97.78% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.46% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 97.02% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.55% 100.00%
CHEMBL3837 P07711 Cathepsin L 94.30% 96.61%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.28% 92.29%
CHEMBL3308 P55212 Caspase-6 92.14% 97.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.86% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 91.63% 89.63%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.11% 95.17%
CHEMBL1907 P15144 Aminopeptidase N 89.08% 93.31%
CHEMBL2514 O95665 Neurotensin receptor 2 88.72% 100.00%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 88.58% 92.80%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.29% 96.47%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.07% 93.10%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.99% 89.50%
CHEMBL3776 Q14790 Caspase-8 86.93% 97.06%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.26% 98.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.01% 97.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.86% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.54% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 84.95% 90.20%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.91% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.48% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.30% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.22% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.21% 92.86%
CHEMBL268 P43235 Cathepsin K 82.21% 96.85%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.29% 96.95%
CHEMBL237 P41145 Kappa opioid receptor 80.07% 98.10%

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 13564971
LOTUS LTS0104931
wikiData Q76423268