N-[2-(3-methylimidazol-4-yl)ethyl]-3-phenylprop-2-enamide

Details

• Internal ID: 2daee43b-5298-4e4e-b579-c07749112d48
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: N-[2-(3-methylimidazol-4-yl)ethyl]-3-phenylprop-2-enamide
• SMILES (Canonical): CN1C=NC=C1CCNC(=O)C=CC2=CC=CC=C2
• SMILES (Isomeric): CN1C=NC=C1CCNC(=O)C=CC2=CC=CC=C2
• InChI: InChI=1S/C15H17N3O/c1-18-12-16-11-14(18)9-10-17-15(19)8-7-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,17,19)
• InChI Key: ZWVWTXUJCBFNEW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇N₃O
• Molecular Weight: 255.31 g/mol
• Exact Mass: 255.137162174 g/mol
• Topological Polar Surface Area (TPSA): 46.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8107	81.07%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3894	38.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6551	65.51%
P-glycoprotein inhibitior	-	0.9287	92.87%
P-glycoprotein substrate	-	0.5508	55.08%
CYP3A4 substrate	-	0.5690	56.90%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8807	88.07%
CYP3A4 inhibition	-	0.6179	61.79%
CYP2C9 inhibition	-	0.7175	71.75%
CYP2C19 inhibition	-	0.5988	59.88%
CYP2D6 inhibition	-	0.7715	77.15%
CYP1A2 inhibition	+	0.5802	58.02%
CYP2C8 inhibition	+	0.4925	49.25%
CYP inhibitory promiscuity	+	0.5240	52.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6650	66.50%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9783	97.83%
Skin irritation	-	0.7165	71.65%
Skin corrosion	-	0.8880	88.80%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7691	76.91%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9045	90.45%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8886	88.86%
Acute Oral Toxicity (c)	III	0.6263	62.63%
Estrogen receptor binding	+	0.8288	82.88%
Androgen receptor binding	+	0.5649	56.49%
Thyroid receptor binding	-	0.6227	62.27%
Glucocorticoid receptor binding	+	0.5797	57.97%
Aromatase binding	+	0.7936	79.36%
PPAR gamma	-	0.7228	72.28%
Honey bee toxicity	-	0.9620	96.20%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.6397	63.97%

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	96.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.20%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.93%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.99%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.11%	81.11%
CHEMBL5028	O14672	ADAM10	84.35%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	84.21%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.14%	90.00%

Plants that contains it

• Lycium cestroides

Cross-Links

• PubChem: 162924890
• LOTUS: LTS0173709
• wikiData: Q105385267