7,9-dibromo-N-[7-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-6-hydroxyheptyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Details

• Internal ID: 35b4fbd2-f25a-402a-90ef-7c6c9148287e
• Taxonomy: Organoheterocyclic compounds > Azolines > Isoxazolines
• IUPAC Name: 7,9-dibromo-N-[7-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-6-hydroxyheptyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• InChI: InChI=1S/C27H32Br4N4O9/c1-41-20-14(28)8-26(22(37)18(20)30)10-16(34-43-26)24(39)32-7-5-3-4-6-13(36)12-33-25(40)17-11-27(44-35-17)9-15(29)21(42-2)19(31)23(27)38/h8-9,13,22-23,36-38H,3-7,10-12H2,1-2H3,(H,32,39)(H,33,40)
• InChI Key: FQVRCGJJPSNVLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂Br₄N₄O₉
• Molecular Weight: 876.20 g/mol
• Exact Mass: 875.88618 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8775	87.75%
Caco-2	-	0.8476	84.76%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6504	65.04%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6135	61.35%
P-glycoprotein inhibitior	+	0.7286	72.86%
P-glycoprotein substrate	+	0.7721	77.21%
CYP3A4 substrate	+	0.6767	67.67%
CYP2C9 substrate	-	0.7968	79.68%
CYP2D6 substrate	-	0.8159	81.59%
CYP3A4 inhibition	-	0.8055	80.55%
CYP2C9 inhibition	-	0.7683	76.83%
CYP2C19 inhibition	-	0.6841	68.41%
CYP2D6 inhibition	-	0.8612	86.12%
CYP1A2 inhibition	-	0.7949	79.49%
CYP2C8 inhibition	-	0.6460	64.60%
CYP inhibitory promiscuity	-	0.8803	88.03%
UGT catelyzed	+	0.5159	51.59%
Carcinogenicity (binary)	-	0.7810	78.10%
Carcinogenicity (trinary)	Non-required	0.4255	42.55%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9109	91.09%
Skin irritation	-	0.7478	74.78%
Skin corrosion	-	0.9126	91.26%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4573	45.73%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5821	58.21%
skin sensitisation	-	0.8215	82.15%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5788	57.88%
Acute Oral Toxicity (c)	III	0.5672	56.72%
Estrogen receptor binding	+	0.7192	71.92%
Androgen receptor binding	+	0.6900	69.00%
Thyroid receptor binding	+	0.5705	57.05%
Glucocorticoid receptor binding	+	0.5844	58.44%
Aromatase binding	+	0.6579	65.79%
PPAR gamma	+	0.5959	59.59%
Honey bee toxicity	-	0.8626	86.26%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5638	56.38%
Fish aquatic toxicity	+	0.7461	74.61%

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	99.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL240	Q12809	HERG	96.19%	89.76%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.37%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.61%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.38%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.21%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.56%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.08%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.70%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.46%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.17%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.80%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.71%	96.90%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.21%	92.95%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.63%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.47%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.41%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	80.35%	91.19%

Plants that contains it

• Garcinia nigrolineata

Cross-Links

• PubChem: 85320429
• LOTUS: LTS0147662
• wikiData: Q105273611