4-(2-Aminophenyl)-2-ammonio-4-oxobutanoate

Details

• Internal ID: 36a232da-e03e-47ae-b847-477daac6fa5b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
• InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
• InChI Key: YGPSJZOEDVAXAB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₃
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.08479225 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.80
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8491	84.91%
Caco-2	-	0.8553	85.53%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6959	69.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9481	94.81%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9058	90.58%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	-	0.6894	68.94%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.9393	93.93%
CYP2C9 inhibition	-	0.8797	87.97%
CYP2C19 inhibition	-	0.8145	81.45%
CYP2D6 inhibition	-	0.9271	92.71%
CYP1A2 inhibition	-	0.7661	76.61%
CYP2C8 inhibition	-	0.8987	89.87%
CYP inhibitory promiscuity	-	0.8404	84.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7211	72.11%
Carcinogenicity (trinary)	Non-required	0.7542	75.42%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.8276	82.76%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8733	87.33%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8714	87.14%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6006	60.06%
Acute Oral Toxicity (c)	III	0.6625	66.25%
Estrogen receptor binding	-	0.9025	90.25%
Androgen receptor binding	-	0.6059	60.59%
Thyroid receptor binding	-	0.8467	84.67%
Glucocorticoid receptor binding	+	0.5459	54.59%
Aromatase binding	-	0.7952	79.52%
PPAR gamma	+	0.5608	56.08%
Honey bee toxicity	-	0.8434	84.34%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.3752	37.52%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	28183.8 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	10000 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.75%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.97%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.95%	98.95%
CHEMBL2535	P11166	Glucose transporter	80.31%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.23%	86.33%

Plants that contains it

• Bergera kwangsiensis

Cross-Links

• PubChem: 25245862
• NPASS: NPC58827
• ChEMBL: CHEMBL1377927