(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-N,4,6-trimethyl-7-oxohepta-2,4-dienamide

Details

• Internal ID: 0a85d91a-bb69-48f3-a00a-a6338499206f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (2E,4E,6S)-7-[4-(dimethylamino)phenyl]-N,4,6-trimethyl-7-oxohepta-2,4-dienamide
• InChI: InChI=1S/C18H24N2O2/c1-13(6-11-17(21)19-3)12-14(2)18(22)15-7-9-16(10-8-15)20(4)5/h6-12,14H,1-5H3,(H,19,21)/b11-6+,13-12+/t14-/m0/s1
• InChI Key: MOIJZGIUQNRPTH-BAKSYWEWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₂O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.183778013 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.82
• 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	+	0.9452	94.52%
Caco-2	+	0.7874	78.74%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8178	81.78%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7446	74.46%
P-glycoprotein inhibitior	-	0.6188	61.88%
P-glycoprotein substrate	-	0.7250	72.50%
CYP3A4 substrate	-	0.5060	50.60%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	-	0.7995	79.95%
CYP2C9 inhibition	-	0.6295	62.95%
CYP2C19 inhibition	-	0.8000	80.00%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	+	0.5357	53.57%
CYP2C8 inhibition	-	0.7536	75.36%
CYP inhibitory promiscuity	-	0.5715	57.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6320	63.20%
Carcinogenicity (trinary)	Non-required	0.4946	49.46%
Eye corrosion	-	0.9223	92.23%
Eye irritation	-	0.8612	86.12%
Skin irritation	-	0.7355	73.55%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6557	65.57%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5823	58.23%
skin sensitisation	-	0.8420	84.20%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6546	65.46%
Acute Oral Toxicity (c)	III	0.7075	70.75%
Estrogen receptor binding	+	0.7723	77.23%
Androgen receptor binding	+	0.5556	55.56%
Thyroid receptor binding	+	0.5990	59.90%
Glucocorticoid receptor binding	-	0.6390	63.90%
Aromatase binding	+	0.6824	68.24%
PPAR gamma	+	0.5437	54.37%
Honey bee toxicity	-	0.7940	79.40%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7775	77.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	91.20%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.85%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.99%	98.95%
CHEMBL4072	P07858	Cathepsin B	88.17%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.75%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.46%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.26%	89.34%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	85.50%	98.33%
CHEMBL4208	P20618	Proteasome component C5	85.01%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.95%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.64%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.80%	91.19%
CHEMBL2535	P11166	Glucose transporter	80.10%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163097699
• LOTUS: LTS0255482
• wikiData: Q105168918