1'-Methoxyhemibastadin 1

Details

• Internal ID: 3bf3e263-8c96-4fda-b1e5-61ede3ea23d8
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
• InChI: InChI=1S/C18H18Br2N2O4/c1-26-17-5-3-12(9-14(17)20)10-15(22-25)18(24)21-7-6-11-2-4-16(23)13(19)8-11/h2-5,8-9,23,25H,6-7,10H2,1H3,(H,21,24)/b22-15-
• InChI Key: KOXDPWRJBODQLS-JCMHNJIXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈Br₂N₂O₄
• Molecular Weight: 486.20 g/mol
• Exact Mass: 485.96128 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL462676

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9416	94.16%
Caco-2	-	0.7032	70.32%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8397	83.97%
OATP2B1 inhibitior	+	0.5705	57.05%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9045	90.45%
P-glycoprotein inhibitior	-	0.7049	70.49%
P-glycoprotein substrate	-	0.5167	51.67%
CYP3A4 substrate	+	0.5588	55.88%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7971	79.71%
CYP3A4 inhibition	+	0.5981	59.81%
CYP2C9 inhibition	-	0.6479	64.79%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7068	70.68%
CYP1A2 inhibition	+	0.5887	58.87%
CYP2C8 inhibition	+	0.7483	74.83%
CYP inhibitory promiscuity	+	0.7029	70.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5521	55.21%
Carcinogenicity (trinary)	Non-required	0.6053	60.53%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.7754	77.54%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7780	77.80%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8428	84.28%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8437	84.37%
Acute Oral Toxicity (c)	III	0.6517	65.17%
Estrogen receptor binding	+	0.8215	82.15%
Androgen receptor binding	+	0.7226	72.26%
Thyroid receptor binding	+	0.7026	70.26%
Glucocorticoid receptor binding	+	0.7488	74.88%
Aromatase binding	+	0.7322	73.22%
PPAR gamma	+	0.7843	78.43%
Honey bee toxicity	-	0.8916	89.16%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.8467	84.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	94.49%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.83%	99.17%
CHEMBL2535	P11166	Glucose transporter	91.74%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.41%	94.00%
CHEMBL4208	P20618	Proteasome component C5	89.85%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.06%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.41%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.90%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.82%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.08%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15338210
• LOTUS: LTS0187173
• wikiData: Q105144036