Diphenylalazine B

Details

• Internal ID: 690c076b-92e5-4cf7-8ace-2d230a9c6ae6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S)-3-benzyl-6-[(4-hydroxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
• InChI: InChI=1S/C19H18N2O3/c1-21-17(12-14-7-9-15(22)10-8-14)18(23)20-16(19(21)24)11-13-5-3-2-4-6-13/h2-10,12,16,22H,11H2,1H3,(H,20,23)/t16-/m0/s1
• InChI Key: GNSVVPUGXHFCMA-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈N₂O₃
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.13174244 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9471	94.71%
Caco-2	+	0.6992	69.92%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8227	82.27%
OATP2B1 inhibitior	-	0.7129	71.29%
OATP1B1 inhibitior	+	0.8232	82.32%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8284	82.84%
BSEP inhibitior	+	0.6352	63.52%
P-glycoprotein inhibitior	-	0.7744	77.44%
P-glycoprotein substrate	-	0.5935	59.35%
CYP3A4 substrate	+	0.5225	52.25%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8332	83.32%
CYP3A4 inhibition	-	0.6732	67.32%
CYP2C9 inhibition	-	0.6480	64.80%
CYP2C19 inhibition	-	0.6421	64.21%
CYP2D6 inhibition	-	0.8697	86.97%
CYP1A2 inhibition	-	0.7485	74.85%
CYP2C8 inhibition	+	0.5104	51.04%
CYP inhibitory promiscuity	-	0.6326	63.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.5593	55.93%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9802	98.02%
Skin irritation	-	0.7903	79.03%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7733	77.33%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6166	61.66%
skin sensitisation	-	0.8866	88.66%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5574	55.74%
Acute Oral Toxicity (c)	III	0.6686	66.86%
Estrogen receptor binding	+	0.7931	79.31%
Androgen receptor binding	+	0.8753	87.53%
Thyroid receptor binding	-	0.6775	67.75%
Glucocorticoid receptor binding	-	0.4640	46.40%
Aromatase binding	+	0.6483	64.83%
PPAR gamma	+	0.5686	56.86%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.4466	44.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.11%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.99%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	91.86%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.42%	91.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.22%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.78%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.07%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.80%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.78%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.34%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584378
• LOTUS: LTS0049905
• wikiData: Q77310980