Phenazinoline B

Details

• Internal ID: 6f144ca3-8261-4108-8089-b84c1d877315
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: (2S,14S,28S)-28-hydroxy-1,4,11,20-tetrazaheptacyclo[13.11.1.12,14.03,12.05,10.019,27.021,26]octacosa-3,5,7,9,11,15(27),17,19,21,23,25-undecaen-16-one
• InChI: InChI=1S/C24H16N4O2/c29-19-10-9-16-22-20(19)12-11-17-21(27-14-6-2-1-5-13(14)25-17)23(24(12)30)28(22)18-8-4-3-7-15(18)26-16/h1-10,12,23-24,30H,11H2/t12-,23-,24-/m0/s1
• InChI Key: OQDMMLQMJGUYRL-KHFQTWQWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₆N₄O₂
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.12732577 g/mol
• Topological Polar Surface Area (TPSA): 78.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL4083561

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.6863	68.63%
Blood Brain Barrier	+	0.8261	82.61%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8691	86.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6134	61.34%
BSEP inhibitior	+	0.8390	83.90%
P-glycoprotein inhibitior	-	0.5519	55.19%
P-glycoprotein substrate	-	0.6716	67.16%
CYP3A4 substrate	+	0.5671	56.71%
CYP2C9 substrate	+	0.5976	59.76%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	-	0.8906	89.06%
CYP2C9 inhibition	-	0.8280	82.80%
CYP2C19 inhibition	-	0.7752	77.52%
CYP2D6 inhibition	-	0.8733	87.33%
CYP1A2 inhibition	+	0.7078	70.78%
CYP2C8 inhibition	+	0.5425	54.25%
CYP inhibitory promiscuity	-	0.6832	68.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9130	91.30%
Carcinogenicity (trinary)	Non-required	0.6946	69.46%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9779	97.79%
Skin irritation	-	0.7316	73.16%
Skin corrosion	-	0.9732	97.32%
Ames mutagenesis	+	0.6346	63.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4915	49.15%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5712	57.12%
skin sensitisation	-	0.8767	87.67%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4745	47.45%
Acute Oral Toxicity (c)	III	0.6285	62.85%
Estrogen receptor binding	+	0.7086	70.86%
Androgen receptor binding	+	0.6613	66.13%
Thyroid receptor binding	+	0.5454	54.54%
Glucocorticoid receptor binding	+	0.7892	78.92%
Aromatase binding	+	0.6710	67.10%
PPAR gamma	+	0.7642	76.42%
Honey bee toxicity	-	0.8205	82.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.7728	77.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.34%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.07%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.75%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.54%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.89%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	86.85%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.54%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.52%	98.59%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.00%	85.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.44%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.93%	98.46%
CHEMBL2535	P11166	Glucose transporter	80.81%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53359170
• LOTUS: LTS0186650
• wikiData: Q77561850