Endophenazine A

Details

• Internal ID: 9ec3db83-f848-44a2-9647-24e3ccaf9fec
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid
• InChI: InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22)
• InChI Key: WLQXISHGKXGNFV-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆N₂O₂
• Molecular Weight: 292.30 g/mol
• Exact Mass: 292.121177757 g/mol
• Topological Polar Surface Area (TPSA): 63.10 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 86125-71-5
• 9-(3-methylbut-2-enyl)phenazine-1-carboxylic Acid
• CHEMBL2071428
• 1-Phenazinecarboxylic acid, 9-(3-methyl-2-butenyl)-
• 9-(3-METHYLBUT-2-EN-1-YL)PHENAZINE-1-CARBOXYLIC ACID
• SCHEMBL14652344
• DTXSID20434646
• BDBM50390008

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6573	65.73%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6976	69.76%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9611	96.11%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8276	82.76%
P-glycoprotein inhibitior	-	0.6781	67.81%
P-glycoprotein substrate	-	0.8586	85.86%
CYP3A4 substrate	-	0.6783	67.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9130	91.30%
CYP3A4 inhibition	-	0.8216	82.16%
CYP2C9 inhibition	-	0.7628	76.28%
CYP2C19 inhibition	-	0.8908	89.08%
CYP2D6 inhibition	-	0.8674	86.74%
CYP1A2 inhibition	-	0.7279	72.79%
CYP2C8 inhibition	-	0.6837	68.37%
CYP inhibitory promiscuity	-	0.7987	79.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8357	83.57%
Carcinogenicity (trinary)	Non-required	0.7288	72.88%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8543	85.43%
Skin irritation	-	0.6375	63.75%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6071	60.71%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7193	71.93%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6085	60.85%
Acute Oral Toxicity (c)	III	0.7516	75.16%
Estrogen receptor binding	+	0.9412	94.12%
Androgen receptor binding	-	0.4886	48.86%
Thyroid receptor binding	+	0.6904	69.04%
Glucocorticoid receptor binding	+	0.8825	88.25%
Aromatase binding	+	0.8779	87.79%
PPAR gamma	+	0.9150	91.50%
Honey bee toxicity	-	0.9584	95.84%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.8978	89.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.16%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.79%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.76%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.34%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.21%	81.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.91%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.03%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.82%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.01%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10039975
• LOTUS: LTS0192716
• wikiData: Q77566253