2-[Methyl(3-phenylpropanoyl)amino]benzoic acid

Details

• Internal ID: 19c46e63-b0ef-4698-a3ea-f33a2e9e320f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
• IUPAC Name: 2-[methyl(3-phenylpropanoyl)amino]benzoic acid
• InChI: InChI=1S/C17H17NO3/c1-18(15-10-6-5-9-14(15)17(20)21)16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)
• InChI Key: APLMLPAZZRMWPT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₃
• Molecular Weight: 283.32 g/mol
• Exact Mass: 283.12084340 g/mol
• Topological Polar Surface Area (TPSA): 57.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 2-[methyl-(3-phenylpropionyl)lamino]-benzoic acid
• 2-(methyl-(3-phenylpropanoyl)amino)benzoic Acid
• 207305-65-5
• CHEBI:218279
• DTXSID301231243
• AKOS009108375
• 2-[Methyl(1-oxo-3-phenylpropyl)amino]benzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8419	84.19%
Caco-2	+	0.8451	84.51%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7915	79.15%
OATP2B1 inhibitior	-	0.7112	71.12%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5253	52.53%
P-glycoprotein inhibitior	-	0.9398	93.98%
P-glycoprotein substrate	-	0.8764	87.64%
CYP3A4 substrate	-	0.5924	59.24%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.8123	81.23%
CYP2C9 inhibition	-	0.8236	82.36%
CYP2C19 inhibition	-	0.6056	60.56%
CYP2D6 inhibition	-	0.9137	91.37%
CYP1A2 inhibition	-	0.7023	70.23%
CYP2C8 inhibition	-	0.8393	83.93%
CYP inhibitory promiscuity	-	0.7364	73.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8203	82.03%
Skin irritation	-	0.7745	77.45%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6942	69.42%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9191	91.91%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5807	58.07%
Acute Oral Toxicity (c)	III	0.6967	69.67%
Estrogen receptor binding	+	0.8754	87.54%
Androgen receptor binding	-	0.5266	52.66%
Thyroid receptor binding	-	0.5975	59.75%
Glucocorticoid receptor binding	+	0.5462	54.62%
Aromatase binding	+	0.7969	79.69%
PPAR gamma	-	0.4859	48.59%
Honey bee toxicity	-	0.9178	91.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9452	94.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.61%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.05%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.81%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.49%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.40%	95.50%
CHEMBL2039	P27338	Monoamine oxidase B	84.37%	92.51%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	84.35%	92.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.69%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10540941
• LOTUS: LTS0031385
• wikiData: Q77566309