Endophenazine G

Details

• Internal ID: 30235c06-eefc-4f4f-aa58-66de247561e5
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 9-[(E)-3-hydroxy-3-methylbut-1-enyl]phenazine-1-carboxylic acid
• InChI: InChI=1S/C18H16N2O3/c1-18(2,23)10-9-11-5-3-7-13-15(11)20-16-12(17(21)22)6-4-8-14(16)19-13/h3-10,23H,1-2H3,(H,21,22)/b10-9+
• InChI Key: NJZPIKQNYWPUTK-MDZDMXLPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆N₂O₃
• Molecular Weight: 308.30 g/mol
• Exact Mass: 308.11609238 g/mol
• Topological Polar Surface Area (TPSA): 83.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL3233856

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	-	0.5153	51.53%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8091	80.91%
OATP2B1 inhibitior	-	0.5748	57.48%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8253	82.53%
P-glycoprotein inhibitior	-	0.7665	76.65%
P-glycoprotein substrate	-	0.8890	88.90%
CYP3A4 substrate	-	0.6215	62.15%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.9111	91.11%
CYP3A4 inhibition	-	0.8421	84.21%
CYP2C9 inhibition	-	0.7835	78.35%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	-	0.6937	69.37%
CYP2C8 inhibition	+	0.4935	49.35%
CYP inhibitory promiscuity	-	0.7874	78.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8457	84.57%
Carcinogenicity (trinary)	Non-required	0.6288	62.88%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7335	73.35%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8325	83.25%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.8127	81.27%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6978	69.78%
Acute Oral Toxicity (c)	III	0.6748	67.48%
Estrogen receptor binding	+	0.9338	93.38%
Androgen receptor binding	+	0.5719	57.19%
Thyroid receptor binding	+	0.8109	81.09%
Glucocorticoid receptor binding	+	0.8510	85.10%
Aromatase binding	+	0.9105	91.05%
PPAR gamma	+	0.8859	88.59%
Honey bee toxicity	-	0.9430	94.30%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.7455	74.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.51%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.09%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	92.38%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.43%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.09%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.26%	81.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.88%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.81%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.99%	85.14%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.67%	81.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.08%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670175
• LOTUS: LTS0109569
• wikiData: Q77502869