Fontizine A

Details

• Internal ID: 129d15af-e4cc-4d43-a3fd-2da2c95a71f3
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: (E)-4-[6-(hydroxymethyl)phenazin-1-yl]but-3-en-2-one
• InChI: InChI=1S/C17H14N2O2/c1-11(21)8-9-12-4-2-6-14-16(12)18-15-7-3-5-13(10-20)17(15)19-14/h2-9,20H,10H2,1H3/b9-8+
• InChI Key: VBYLBYMCHZEJEK-CMDGGOBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄N₂O₂
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.105527694 g/mol
• Topological Polar Surface Area (TPSA): 63.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5721	57.21%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6855	68.55%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8801	88.01%
P-glycoprotein inhibitior	-	0.8410	84.10%
P-glycoprotein substrate	-	0.8167	81.67%
CYP3A4 substrate	-	0.5367	53.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.6887	68.87%
CYP2C9 inhibition	-	0.7374	73.74%
CYP2C19 inhibition	-	0.7012	70.12%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	+	0.8592	85.92%
CYP2C8 inhibition	-	0.6944	69.44%
CYP inhibitory promiscuity	-	0.6989	69.89%
UGT catelyzed	-	0.6841	68.41%
Carcinogenicity (binary)	-	0.8630	86.30%
Carcinogenicity (trinary)	Non-required	0.7272	72.72%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.7763	77.63%
Skin irritation	-	0.6782	67.82%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6533	65.33%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5524	55.24%
skin sensitisation	-	0.8083	80.83%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4730	47.30%
Acute Oral Toxicity (c)	III	0.7642	76.42%
Estrogen receptor binding	+	0.9226	92.26%
Androgen receptor binding	+	0.6515	65.15%
Thyroid receptor binding	+	0.6342	63.42%
Glucocorticoid receptor binding	+	0.9275	92.75%
Aromatase binding	+	0.8197	81.97%
PPAR gamma	+	0.8504	85.04%
Honey bee toxicity	-	0.9620	96.20%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8106	81.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.07%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.94%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.77%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.59%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.71%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.58%	85.14%
CHEMBL230	P35354	Cyclooxygenase-2	87.58%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.36%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.80%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588652
• LOTUS: LTS0124495
• wikiData: Q105283565