(2E)-N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide

Details

• Internal ID: 48b22a09-e91b-428e-a87c-9e3cb0721380
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: (2E)-N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
• InChI: InChI=1S/C25H25Br2N3O3/c26-21-16-20(10-14-30-12-5-2-6-13-30)17-22(27)24(21)33-15-7-11-28-25(31)23(29-32)18-19-8-3-1-4-9-19/h1-6,8-9,12-13,16-17H,7,10-11,14-15,18H2,(H-,28,31,32)/p+1
• InChI Key: AKDAUCOXWHAEMT-UHFFFAOYSA-O
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆Br₂N₃O₃+
• Molecular Weight: 576.30 g/mol
• Exact Mass: 576.03204 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8663	86.63%
Caco-2	-	0.8028	80.28%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6547	65.47%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9197	91.97%
P-glycoprotein inhibitior	+	0.7862	78.62%
P-glycoprotein substrate	-	0.5675	56.75%
CYP3A4 substrate	+	0.6231	62.31%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8515	85.15%
CYP3A4 inhibition	-	0.6076	60.76%
CYP2C9 inhibition	-	0.6348	63.48%
CYP2C19 inhibition	+	0.5486	54.86%
CYP2D6 inhibition	-	0.7208	72.08%
CYP1A2 inhibition	-	0.5142	51.42%
CYP2C8 inhibition	+	0.7150	71.50%
CYP inhibitory promiscuity	+	0.7187	71.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5518	55.18%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9743	97.43%
Skin irritation	-	0.7645	76.45%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8574	85.74%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8231	82.31%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8950	89.50%
Acute Oral Toxicity (c)	III	0.6174	61.74%
Estrogen receptor binding	+	0.8490	84.90%
Androgen receptor binding	+	0.8353	83.53%
Thyroid receptor binding	+	0.5620	56.20%
Glucocorticoid receptor binding	+	0.5878	58.78%
Aromatase binding	+	0.6344	63.44%
PPAR gamma	+	0.7939	79.39%
Honey bee toxicity	-	0.8472	84.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.6280	62.80%

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	97.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.72%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.96%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	91.71%	93.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.46%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.33%	92.67%
CHEMBL2535	P11166	Glucose transporter	87.49%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.18%	94.62%
CHEMBL4208	P20618	Proteasome component C5	85.66%	90.00%
CHEMBL3891	P07384	Calpain 1	85.27%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.23%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.29%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10348141
• LOTUS: LTS0169584
• wikiData: Q103796673