Strepphenazine B

Details

• Internal ID: 029b2f64-f0fa-4fb9-99a7-a1477f7e0431
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 4-[(6-hydroxyphenazin-1-yl)-methylamino]benzamide
• InChI: InChI=1S/C20H16N4O2/c1-24(13-10-8-12(9-11-13)20(21)26)16-6-2-4-14-18(16)22-15-5-3-7-17(25)19(15)23-14/h2-11,25H,1H3,(H2,21,26)
• InChI Key: LZEKFVPLQIUJHQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆N₄O₂
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12732577 g/mol
• Topological Polar Surface Area (TPSA): 92.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9723	97.23%
Caco-2	+	0.5202	52.02%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6017	60.17%
OATP2B1 inhibitior	-	0.5678	56.78%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7664	76.64%
P-glycoprotein inhibitior	-	0.5332	53.32%
P-glycoprotein substrate	-	0.7180	71.80%
CYP3A4 substrate	+	0.5156	51.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	-	0.6275	62.75%
CYP2C9 inhibition	-	0.7662	76.62%
CYP2C19 inhibition	-	0.6290	62.90%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	+	0.5721	57.21%
CYP2C8 inhibition	+	0.5158	51.58%
CYP inhibitory promiscuity	-	0.6794	67.94%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9023	90.23%
Carcinogenicity (trinary)	Non-required	0.5420	54.20%
Eye corrosion	-	0.9950	99.50%
Eye irritation	-	0.9416	94.16%
Skin irritation	-	0.8112	81.12%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	+	0.7046	70.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4949	49.49%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6836	68.36%
skin sensitisation	-	0.9313	93.13%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5957	59.57%
Acute Oral Toxicity (c)	III	0.6096	60.96%
Estrogen receptor binding	+	0.9197	91.97%
Androgen receptor binding	+	0.8955	89.55%
Thyroid receptor binding	+	0.7567	75.67%
Glucocorticoid receptor binding	+	0.8862	88.62%
Aromatase binding	+	0.8833	88.33%
PPAR gamma	+	0.7637	76.37%
Honey bee toxicity	-	0.9659	96.59%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8926	89.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL3959	P16083	Quinone reductase 2	89.92%	89.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.86%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.07%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.73%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.64%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.49%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.95%	93.65%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.69%	93.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.54%	86.33%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	81.27%	88.33%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.93%	95.48%
CHEMBL1255126	O15151	Protein Mdm4	80.74%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682779
• LOTUS: LTS0007717
• wikiData: Q105159818