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diphenylalazine A

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 41c685ae-4706-4cd2-b833-b4a25b664e66
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H18N2O2/c1-21-17(13-15-10-6-3-7-11-15)18(22)20-16(19(21)23)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,20,22)/b17-13-/t16-/m0/s1
InChI Key UQQIPIPADMCILH-MUBYSKIDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H18N2O2
Molecular Weight 306.40 g/mol
Exact Mass 306.136827821 g/mol
Topological Polar Surface Area (TPSA) 49.40 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.23
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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CHEMBL1079995
SCHEMBL31733869

2D Structure

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2D Structure of diphenylalazine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 + 0.8101 81.01%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7296 72.96%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7098 70.98%
BSEP inhibitior + 0.7138 71.38%
P-glycoprotein inhibitior - 0.8270 82.70%
P-glycoprotein substrate - 0.6470 64.70%
CYP3A4 substrate - 0.5351 53.51%
CYP2C9 substrate - 0.6183 61.83%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.7891 78.91%
CYP2C9 inhibition - 0.7640 76.40%
CYP2C19 inhibition - 0.5645 56.45%
CYP2D6 inhibition - 0.9261 92.61%
CYP1A2 inhibition - 0.7752 77.52%
CYP2C8 inhibition - 0.7800 78.00%
CYP inhibitory promiscuity + 0.5159 51.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7923 79.23%
Carcinogenicity (trinary) Non-required 0.5682 56.82%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9901 99.01%
Skin irritation - 0.7457 74.57%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8035 80.35%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6541 65.41%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7555 75.55%
Nephrotoxicity - 0.6121 61.21%
Acute Oral Toxicity (c) III 0.6889 68.89%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.7125 71.25%
Thyroid receptor binding - 0.7300 73.00%
Glucocorticoid receptor binding - 0.5089 50.89%
Aromatase binding + 0.7951 79.51%
PPAR gamma - 0.6457 64.57%
Honey bee toxicity - 0.9190 91.90%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.5716 57.16%

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 98.90% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.10% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.79% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.95% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.77% 97.64%
CHEMBL1951 P21397 Monoamine oxidase A 83.58% 91.49%

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.
There are no matching plants.

Cross-Links

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PubChem 44614255
LOTUS LTS0176265
wikiData Q105277399