N-[2-(4-methoxyphenyl)ethyl]-N-methyl-2-(methylamino)benzamide

Details

• Internal ID: f828da5b-d91c-42b8-bff4-e7eb166e34b4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Anthranilamides
• IUPAC Name: N-[2-(4-methoxyphenyl)ethyl]-N-methyl-2-(methylamino)benzamide
• SMILES (Canonical): CNC1=CC=CC=C1C(=O)N(C)CCC2=CC=C(C=C2)OC
• SMILES (Isomeric): CNC1=CC=CC=C1C(=O)N(C)CCC2=CC=C(C=C2)OC
• InChI: InChI=1S/C18H22N2O2/c1-19-17-7-5-4-6-16(17)18(21)20(2)13-12-14-8-10-15(22-3)11-9-14/h4-11,19H,12-13H2,1-3H3
• InChI Key: TZBWYIUIXVNGNA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂N₂O₂
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.168127949 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	+	0.8975	89.75%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8757	87.57%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8190	81.90%
P-glycoprotein inhibitior	-	0.5759	57.59%
P-glycoprotein substrate	-	0.5641	56.41%
CYP3A4 substrate	+	0.5696	56.96%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.7403	74.03%
CYP3A4 inhibition	+	0.7091	70.91%
CYP2C9 inhibition	-	0.8109	81.09%
CYP2C19 inhibition	-	0.8010	80.10%
CYP2D6 inhibition	-	0.7120	71.20%
CYP1A2 inhibition	+	0.6930	69.30%
CYP2C8 inhibition	+	0.5206	52.06%
CYP inhibitory promiscuity	-	0.6064	60.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5636	56.36%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9885	98.85%
Skin irritation	-	0.7871	78.71%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7961	79.61%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6090	60.90%
skin sensitisation	-	0.8873	88.73%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6440	64.40%
Acute Oral Toxicity (c)	III	0.7032	70.32%
Estrogen receptor binding	+	0.8276	82.76%
Androgen receptor binding	+	0.8190	81.90%
Thyroid receptor binding	+	0.6195	61.95%
Glucocorticoid receptor binding	-	0.4765	47.65%
Aromatase binding	+	0.7269	72.69%
PPAR gamma	+	0.6414	64.14%
Honey bee toxicity	-	0.7410	74.10%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9404	94.04%

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	98.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.03%	95.50%
CHEMBL2535	P11166	Glucose transporter	91.07%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.88%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.69%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.44%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.97%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.39%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.75%	93.81%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.93%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.06%	96.67%

Plants that contains it

• Glycosmis ovoidea

Cross-Links

• PubChem: 101929573
• LOTUS: LTS0017222
• wikiData: Q105267953