Elloxazinone A

Details

• Internal ID: 60cd886e-3259-4140-b500-9627d2a16aa1
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: methyl 8-amino-9-carbamoyl-7-oxophenoxazine-2-carboxylate
• InChI: InChI=1S/C15H11N3O5/c1-22-15(21)6-2-3-9-7(4-6)18-13-10(23-9)5-8(19)12(16)11(13)14(17)20/h2-5H,16H2,1H3,(H2,17,20)
• InChI Key: SCRSWHLCZLKZNI-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₁N₃O₅
• Molecular Weight: 313.26 g/mol
• Exact Mass: 313.06987046 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• methyl 8-amino-9-carbamoyl-7-oxophenoxazine-2-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8357	83.57%
Caco-2	-	0.8376	83.76%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3664	36.64%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8357	83.57%
P-glycoprotein inhibitior	-	0.6435	64.35%
P-glycoprotein substrate	-	0.6081	60.81%
CYP3A4 substrate	+	0.5099	50.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.6075	60.75%
CYP2C9 inhibition	+	0.5080	50.80%
CYP2C19 inhibition	-	0.6559	65.59%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	+	0.8197	81.97%
CYP2C8 inhibition	+	0.7601	76.01%
CYP inhibitory promiscuity	+	0.5627	56.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5325	53.25%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9664	96.64%
Skin irritation	-	0.8804	88.04%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	+	0.5663	56.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.9344	93.44%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5373	53.73%
Acute Oral Toxicity (c)	III	0.6431	64.31%
Estrogen receptor binding	+	0.8145	81.45%
Androgen receptor binding	+	0.8232	82.32%
Thyroid receptor binding	+	0.5620	56.20%
Glucocorticoid receptor binding	+	0.8737	87.37%
Aromatase binding	+	0.6964	69.64%
PPAR gamma	+	0.7646	76.46%
Honey bee toxicity	-	0.9363	93.63%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6605	66.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.30%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.09%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.17%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.47%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.54%	94.42%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.07%	85.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.28%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.93%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.64%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.87%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.83%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.52%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.38%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16658738
• LOTUS: LTS0143976
• wikiData: Q77518688