3-phenyl-N-[4-[3-(3-phenylprop-2-enoylamino)propylamino]butyl]prop-2-enamide

Details

• Internal ID: 80e7c6f9-8f3f-441a-ab3b-464f11034f76
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 3-phenyl-N-[4-[3-(3-phenylprop-2-enoylamino)propylamino]butyl]prop-2-enamide
• InChI: InChI=1S/C25H31N3O2/c29-24(16-14-22-10-3-1-4-11-22)27-20-8-7-18-26-19-9-21-28-25(30)17-15-23-12-5-2-6-13-23/h1-6,10-17,26H,7-9,18-21H2,(H,27,29)(H,28,30)
• InChI Key: MYKCJTMBUXHIMQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁N₃O₂
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.24162724 g/mol
• Topological Polar Surface Area (TPSA): 70.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8544	85.44%
Caco-2	-	0.7660	76.60%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7061	70.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9237	92.37%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5838	58.38%
BSEP inhibitior	+	0.7027	70.27%
P-glycoprotein inhibitior	+	0.7500	75.00%
P-glycoprotein substrate	-	0.5271	52.71%
CYP3A4 substrate	-	0.6454	64.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7367	73.67%
CYP3A4 inhibition	+	0.5770	57.70%
CYP2C9 inhibition	-	0.7561	75.61%
CYP2C19 inhibition	-	0.6791	67.91%
CYP2D6 inhibition	-	0.7685	76.85%
CYP1A2 inhibition	-	0.6686	66.86%
CYP2C8 inhibition	-	0.6689	66.89%
CYP inhibitory promiscuity	-	0.7575	75.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6788	67.88%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9254	92.54%
Skin irritation	-	0.7671	76.71%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6584	65.84%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.7573	75.73%
skin sensitisation	-	0.9078	90.78%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5034	50.34%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8347	83.47%
Acute Oral Toxicity (c)	III	0.7167	71.67%
Estrogen receptor binding	+	0.6565	65.65%
Androgen receptor binding	+	0.8063	80.63%
Thyroid receptor binding	+	0.6690	66.90%
Glucocorticoid receptor binding	-	0.6880	68.80%
Aromatase binding	+	0.5710	57.10%
PPAR gamma	+	0.7681	76.81%
Honey bee toxicity	-	0.9748	97.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8620	86.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.45%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.81%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.56%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.50%	99.17%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.41%	96.67%
CHEMBL221	P23219	Cyclooxygenase-1	85.36%	90.17%
CHEMBL5028	O14672	ADAM10	85.34%	97.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.85%	90.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.74%	100.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.85%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	82.04%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.06%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 191063
• LOTUS: LTS0191278
• wikiData: Q104172170