(Z)-N-[3-[4-[(2Z)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]-15-methylhexadec-9-enamide

Details

• Internal ID: 58d46166-d7b6-44df-8ae7-3b1afc1f8430
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: (Z)-N-[3-[4-[(2Z)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]-15-methylhexadec-9-enamide
• SMILES (Canonical): CC(C)CCCCC=CCCCCCCCC(=O)NCCCOC1=C(C=C(C=C1Br)CC(=NO)C(=O)NCCC2=CN=C(N2)N)Br
• SMILES (Isomeric): CC(C)CCCC/C=C\CCCCCCCC(=O)NCCCOC1=C(C=C(C=C1Br)C/C(=N/O)/C(=O)NCCC2=CN=C(N2)N)Br
• InChI: InChI=1S/C34H52Br2N6O4/c1-25(2)15-12-10-8-6-4-3-5-7-9-11-13-16-31(43)38-18-14-20-46-32-28(35)21-26(22-29(32)36)23-30(42-45)33(44)39-19-17-27-24-40-34(37)41-27/h4,6,21-22,24-25,45H,3,5,7-20,23H2,1-2H3,(H,38,43)(H,39,44)(H3,37,40,41)/b6-4-,42-30-
• InChI Key: PUHCWEZLACSKQF-ADSDFSMZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂Br₂N₆O₄
• Molecular Weight: 768.60 g/mol
• Exact Mass: 768.23963 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 7.64
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	-	0.8447	84.47%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5673	56.73%
OATP2B1 inhibitior	-	0.7196	71.96%
OATP1B1 inhibitior	+	0.8482	84.82%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.9809	98.09%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8932	89.32%
P-glycoprotein inhibitior	+	0.7542	75.42%
P-glycoprotein substrate	+	0.7257	72.57%
CYP3A4 substrate	+	0.6712	67.12%
CYP2C9 substrate	-	0.6128	61.28%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.5461	54.61%
CYP2C9 inhibition	-	0.7234	72.34%
CYP2C19 inhibition	-	0.6584	65.84%
CYP2D6 inhibition	-	0.8650	86.50%
CYP1A2 inhibition	-	0.7584	75.84%
CYP2C8 inhibition	+	0.6683	66.83%
CYP inhibitory promiscuity	-	0.8320	83.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7722	77.22%
Carcinogenicity (trinary)	Non-required	0.5323	53.23%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.9169	91.69%
Skin irritation	-	0.7625	76.25%
Skin corrosion	-	0.9171	91.71%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4374	43.74%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5092	50.92%
skin sensitisation	-	0.8241	82.41%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.9546	95.46%
Acute Oral Toxicity (c)	III	0.5853	58.53%
Estrogen receptor binding	+	0.7888	78.88%
Androgen receptor binding	+	0.6533	65.33%
Thyroid receptor binding	+	0.5334	53.34%
Glucocorticoid receptor binding	+	0.6416	64.16%
Aromatase binding	+	0.6078	60.78%
PPAR gamma	+	0.6392	63.92%
Honey bee toxicity	-	0.7769	77.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5624	56.24%
Fish aquatic toxicity	+	0.9761	97.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	99.51%	99.17%
CHEMBL325	Q13547	Histone deacetylase 1	99.30%	95.92%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	99.28%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.51%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.41%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	97.13%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	96.08%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.90%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	95.74%	94.75%
CHEMBL2535	P11166	Glucose transporter	94.58%	98.75%
CHEMBL2885	P07451	Carbonic anhydrase III	92.64%	87.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.59%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.54%	97.21%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.34%	97.23%
CHEMBL4302	P08183	P-glycoprotein 1	90.71%	92.98%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.59%	92.88%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.43%	85.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.11%	97.29%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.11%	95.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.54%	95.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	88.12%	96.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.90%	96.90%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.62%	92.29%
CHEMBL4208	P20618	Proteasome component C5	87.34%	90.00%
CHEMBL230	P35354	Cyclooxygenase-2	86.84%	89.63%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.83%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.33%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.30%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.57%	93.81%
CHEMBL1781	P11387	DNA topoisomerase I	82.83%	97.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.80%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.60%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.17%	90.24%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	81.14%	93.24%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.60%	86.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.45%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15225866
• LOTUS: LTS0081261
• wikiData: Q105215096