Endophenazine F1

Details

• Internal ID: 9a054d7a-bba8-4398-b9d3-e76ac5aa9ba4
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 5-(4-hydroxy-3-methylbut-2-enyl)-9-(3-methylbut-2-enyl)-7-oxophenazine-1-carboxylic acid
• InChI: InChI=1S/C23H24N2O4/c1-14(2)7-8-16-11-17(27)12-20-21(16)24-22-18(23(28)29)5-4-6-19(22)25(20)10-9-15(3)13-26/h4-7,9,11-12,26H,8,10,13H2,1-3H3,(H,28,29)
• InChI Key: SBNSIPRBVZPJSK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄N₂O₄
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.17360725 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8699	86.99%
Caco-2	-	0.6648	66.48%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5809	58.09%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9480	94.80%
P-glycoprotein inhibitior	+	0.5918	59.18%
P-glycoprotein substrate	-	0.5589	55.89%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	0.6182	61.82%
CYP2D6 substrate	-	0.9082	90.82%
CYP3A4 inhibition	-	0.8557	85.57%
CYP2C9 inhibition	-	0.7761	77.61%
CYP2C19 inhibition	-	0.7829	78.29%
CYP2D6 inhibition	-	0.7908	79.08%
CYP1A2 inhibition	-	0.6584	65.84%
CYP2C8 inhibition	+	0.4597	45.97%
CYP inhibitory promiscuity	-	0.7188	71.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5048	50.48%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8904	89.04%
Skin irritation	-	0.7742	77.42%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.6023	60.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6306	63.06%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.8506	85.06%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4766	47.66%
Acute Oral Toxicity (c)	III	0.6915	69.15%
Estrogen receptor binding	+	0.7929	79.29%
Androgen receptor binding	+	0.6438	64.38%
Thyroid receptor binding	+	0.5474	54.74%
Glucocorticoid receptor binding	+	0.8834	88.34%
Aromatase binding	+	0.6576	65.76%
PPAR gamma	+	0.8970	89.70%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9706	97.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.04%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.40%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	94.58%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.82%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.74%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.13%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.38%	94.42%
CHEMBL1811	P34995	Prostanoid EP1 receptor	86.18%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.01%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	85.77%	89.63%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.07%	96.12%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.74%	89.44%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.54%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586196
• LOTUS: LTS0057581
• wikiData: Q77501107