Endophenazine B

Details

• Internal ID: bd4ec3a0-fa4a-45a3-85e8-ef3e06d53ef9
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 5-methyl-9-(3-methylbut-2-enyl)-7-oxophenazine-1-carboxylic acid
• InChI: InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)
• InChI Key: CIWWONHFDUMHHK-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈N₂O₃
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.13174244 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL1952289
• BDBM50390009
• 5-methyl-9-(3-methylbut-2-enyl)-7-oxophenazine-1-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	+	0.8428	84.28%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7653	76.53%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9470	94.70%
OATP1B3 inhibitior	+	0.9272	92.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8202	82.02%
P-glycoprotein inhibitior	-	0.6480	64.80%
P-glycoprotein substrate	-	0.7321	73.21%
CYP3A4 substrate	-	0.5319	53.19%
CYP2C9 substrate	-	0.7945	79.45%
CYP2D6 substrate	-	0.9179	91.79%
CYP3A4 inhibition	-	0.7875	78.75%
CYP2C9 inhibition	-	0.7267	72.67%
CYP2C19 inhibition	-	0.7932	79.32%
CYP2D6 inhibition	-	0.7682	76.82%
CYP1A2 inhibition	-	0.5706	57.06%
CYP2C8 inhibition	-	0.7704	77.04%
CYP inhibitory promiscuity	-	0.7017	70.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9126	91.26%
Carcinogenicity (trinary)	Non-required	0.4322	43.22%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9133	91.33%
Skin irritation	-	0.7835	78.35%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5956	59.56%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.8581	85.81%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6000	60.00%
Acute Oral Toxicity (c)	III	0.6998	69.98%
Estrogen receptor binding	+	0.8772	87.72%
Androgen receptor binding	+	0.7253	72.53%
Thyroid receptor binding	+	0.5859	58.59%
Glucocorticoid receptor binding	+	0.8725	87.25%
Aromatase binding	+	0.6767	67.67%
PPAR gamma	+	0.8733	87.33%
Honey bee toxicity	-	0.9299	92.99%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8846	88.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.14%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.91%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.91%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	95.26%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.93%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.88%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	90.25%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.12%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.53%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.17%	81.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.37%	95.71%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.79%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9973416
• LOTUS: LTS0119181
• wikiData: Q77384860