N-[2-(2-Amino-1H-imidazol-4-yl)ethyl]-4-(3-aminopropoxy)-3,5-dibromo-I+/--(hydroxyimino)benzenepropanamide

Details

• Internal ID: 7d953f49-3503-4093-a3a7-a162ec102fd2
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide
• InChI: InChI=1S/C17H22Br2N6O3/c18-12-6-10(7-13(19)15(12)28-5-1-3-20)8-14(25-27)16(26)22-4-2-11-9-23-17(21)24-11/h6-7,9,27H,1-5,8,20H2,(H,22,26)(H3,21,23,24)
• InChI Key: VZDKEGKTDBWXJY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂Br₂N₆O₃
• Molecular Weight: 518.20 g/mol
• Exact Mass: 518.00996 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 10

Synonyms

• N-[2-(2-Amino-1H-imidazol-4-yl)ethyl]-4-(3-aminopropoxy)-3,5-dibromo-alpha-(hydroxyimino)benzenepropanamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9713	97.13%
Caco-2	-	0.8081	80.81%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6265	62.65%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6564	65.64%
P-glycoprotein inhibitior	-	0.6566	65.66%
P-glycoprotein substrate	+	0.6111	61.11%
CYP3A4 substrate	+	0.5785	57.85%
CYP2C9 substrate	-	0.6083	60.83%
CYP2D6 substrate	-	0.7992	79.92%
CYP3A4 inhibition	-	0.6003	60.03%
CYP2C9 inhibition	-	0.7256	72.56%
CYP2C19 inhibition	-	0.6852	68.52%
CYP2D6 inhibition	-	0.8404	84.04%
CYP1A2 inhibition	-	0.6267	62.67%
CYP2C8 inhibition	+	0.6538	65.38%
CYP inhibitory promiscuity	-	0.7277	72.77%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8022	80.22%
Carcinogenicity (trinary)	Non-required	0.5123	51.23%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9676	96.76%
Skin irritation	-	0.7649	76.49%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7639	76.39%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9154	91.54%
Acute Oral Toxicity (c)	III	0.5932	59.32%
Estrogen receptor binding	+	0.7632	76.32%
Androgen receptor binding	+	0.5995	59.95%
Thyroid receptor binding	+	0.7312	73.12%
Glucocorticoid receptor binding	+	0.7131	71.31%
Aromatase binding	+	0.6749	67.49%
PPAR gamma	+	0.7687	76.87%
Honey bee toxicity	-	0.8630	86.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	-	0.5748	57.48%

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	97.98%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.73%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.76%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.24%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	93.62%	87.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.05%	90.24%
CHEMBL2243	O00519	Anandamide amidohydrolase	92.13%	97.53%
CHEMBL325	Q13547	Histone deacetylase 1	91.36%	95.92%
CHEMBL3401	O75469	Pregnane X receptor	91.24%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.87%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.27%	90.71%
CHEMBL2535	P11166	Glucose transporter	90.12%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.35%	86.33%
CHEMBL1952	P04818	Thymidylate synthase	87.71%	93.53%
CHEMBL4208	P20618	Proteasome component C5	87.65%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.46%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.59%	92.29%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	85.91%	94.01%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	84.73%	93.24%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.28%	94.42%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.51%	96.95%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.52%	90.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.22%	96.90%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.33%	81.11%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.23%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426997
• LOTUS: LTS0219039
• wikiData: Q105299691