(2E)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide

Details

• Internal ID: b6658998-150b-4603-b742-2790c0798803
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: (2E)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
• InChI: InChI=1S/C21H25Br2N3O3/c1-24-9-5-11-29-20-17(22)12-16(13-18(20)23)8-10-25-21(27)19(26-28)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,24,28H,5,8-11,14H2,1H3,(H,25,27)/b26-19+
• InChI Key: VNDUXZIXUOPMIK-LGUFXXKBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₅Br₂N₃O₃
• Molecular Weight: 527.20 g/mol
• Exact Mass: 527.02422 g/mol
• Topological Polar Surface Area (TPSA): 83.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	-	0.7461	74.61%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7656	76.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8151	81.51%
P-glycoprotein inhibitior	+	0.5907	59.07%
P-glycoprotein substrate	-	0.5078	50.78%
CYP3A4 substrate	+	0.6309	63.09%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.7012	70.12%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6808	68.08%
CYP2C19 inhibition	-	0.5500	55.00%
CYP2D6 inhibition	-	0.6575	65.75%
CYP1A2 inhibition	-	0.5271	52.71%
CYP2C8 inhibition	+	0.7586	75.86%
CYP inhibitory promiscuity	-	0.5354	53.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6311	63.11%
Carcinogenicity (trinary)	Non-required	0.5654	56.54%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9754	97.54%
Skin irritation	-	0.7674	76.74%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8027	80.27%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8177	81.77%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.9088	90.88%
Acute Oral Toxicity (c)	III	0.6482	64.82%
Estrogen receptor binding	+	0.7876	78.76%
Androgen receptor binding	+	0.7990	79.90%
Thyroid receptor binding	+	0.6530	65.30%
Glucocorticoid receptor binding	+	0.6082	60.82%
Aromatase binding	+	0.7035	70.35%
PPAR gamma	+	0.8195	81.95%
Honey bee toxicity	-	0.8965	89.65%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8352	83.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.19%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.86%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.55%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.70%	90.00%
CHEMBL2535	P11166	Glucose transporter	87.69%	98.75%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.85%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.67%	95.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.78%	92.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL5028	O14672	ADAM10	82.84%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.24%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10075590
• LOTUS: LTS0129704
• wikiData: Q105289539