5,10-Dihydrophencomycin

Details

• Internal ID: 54a266ba-925e-4e8a-b061-6c613f4d0c16
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 6-methoxycarbonyl-5,10-dihydrophenazine-1-carboxylic acid
• InChI: InChI=1S/C15H12N2O4/c1-21-15(20)9-5-3-7-11-13(9)17-10-6-2-4-8(14(18)19)12(10)16-11/h2-7,16-17H,1H3,(H,18,19)
• InChI Key: JUYPUJAZZNCLQB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂N₂O₄
• Molecular Weight: 284.27 g/mol
• Exact Mass: 284.07970687 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7764	77.64%
Caco-2	+	0.7376	73.76%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7069	70.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9609	96.09%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9318	93.18%
BSEP inhibitior	+	0.5803	58.03%
P-glycoprotein inhibitior	-	0.8927	89.27%
P-glycoprotein substrate	-	0.8985	89.85%
CYP3A4 substrate	-	0.6324	63.24%
CYP2C9 substrate	-	0.5761	57.61%
CYP2D6 substrate	-	0.9013	90.13%
CYP3A4 inhibition	-	0.8735	87.35%
CYP2C9 inhibition	-	0.8967	89.67%
CYP2C19 inhibition	-	0.8741	87.41%
CYP2D6 inhibition	-	0.9620	96.20%
CYP1A2 inhibition	-	0.6346	63.46%
CYP2C8 inhibition	-	0.8050	80.50%
CYP inhibitory promiscuity	-	0.9439	94.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9126	91.26%
Carcinogenicity (trinary)	Non-required	0.7059	70.59%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.5292	52.92%
Skin irritation	-	0.8143	81.43%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7591	75.91%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9382	93.82%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6486	64.86%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	+	0.8051	80.51%
Androgen receptor binding	+	0.5788	57.88%
Thyroid receptor binding	-	0.5653	56.53%
Glucocorticoid receptor binding	+	0.7980	79.80%
Aromatase binding	+	0.5405	54.05%
PPAR gamma	+	0.8577	85.77%
Honey bee toxicity	-	0.9677	96.77%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.7323	73.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.23%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.57%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL2535	P11166	Glucose transporter	85.48%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.61%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.40%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.68%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.03%	94.08%
CHEMBL4208	P20618	Proteasome component C5	80.73%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.48%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122370144
• LOTUS: LTS0255726
• wikiData: Q104169887