Purpurealidin E

Details

• Internal ID: e892dbbd-324e-4c52-9782-169183d50ad9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 3-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N,N-dimethylpropan-1-amine
• InChI: InChI=1S/C13H20Br2N2O/c1-17(2)6-3-7-18-13-11(14)8-10(4-5-16)9-12(13)15/h8-9H,3-7,16H2,1-2H3
• InChI Key: DLVXRTCGFCRTMZ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀Br₂N₂O
• Molecular Weight: 380.12 g/mol
• Exact Mass: 379.99219 g/mol
• Topological Polar Surface Area (TPSA): 38.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 3-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N,N-dimethylpropan-1-amine
• 3-(4-(2-aminoethyl)-2,6-dibromophenoxy)-N,N-dimethylpropan-1-amine
• RefChem:177313
• CHEMBL2062973
• SCHEMBL19021885
• 3-[4-(2-aminoethyl)-2,6-dibromo-phenoxy]-N,N-dimethyl-propan-1-amine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.8061	80.61%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.7216	72.16%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9207	92.07%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.5948	59.48%
P-glycoprotein inhibitior	-	0.9331	93.31%
P-glycoprotein substrate	-	0.7603	76.03%
CYP3A4 substrate	+	0.6104	61.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.7175	71.75%
CYP3A4 inhibition	-	0.9359	93.59%
CYP2C9 inhibition	-	0.9145	91.45%
CYP2C19 inhibition	-	0.7242	72.42%
CYP2D6 inhibition	+	0.7284	72.84%
CYP1A2 inhibition	+	0.8367	83.67%
CYP2C8 inhibition	-	0.6899	68.99%
CYP inhibitory promiscuity	-	0.7776	77.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7082	70.82%
Carcinogenicity (trinary)	Non-required	0.6269	62.69%
Eye corrosion	-	0.9356	93.56%
Eye irritation	-	0.9337	93.37%
Skin irritation	-	0.6477	64.77%
Skin corrosion	-	0.7005	70.05%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7807	78.07%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6614	66.14%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9587	95.87%
Acute Oral Toxicity (c)	III	0.6393	63.93%
Estrogen receptor binding	+	0.5530	55.30%
Androgen receptor binding	-	0.5861	58.61%
Thyroid receptor binding	+	0.5414	54.14%
Glucocorticoid receptor binding	+	0.5788	57.88%
Aromatase binding	+	0.5696	56.96%
PPAR gamma	+	0.7184	71.84%
Honey bee toxicity	-	0.8984	89.84%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4870	48.70%

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	96.50%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	94.36%	87.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.35%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.06%	91.11%
CHEMBL4581	P52732	Kinesin-like protein 1	91.33%	93.18%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL2487	P05067	Beta amyloid A4 protein	90.48%	96.74%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.19%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.03%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.26%	96.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.19%	94.01%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10643471
• LOTUS: LTS0040053
• wikiData: Q104984753