Dermacozine A

Details

• Internal ID: d4e8430a-4b30-422c-b6ba-d09f8a47e8fa
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 10-methyl-5H-phenazine-1,6-dicarboxamide
• InChI: InChI=1S/C15H14N4O2/c1-19-11-7-3-4-8(14(16)20)12(11)18-10-6-2-5-9(13(10)19)15(17)21/h2-7,18H,1H3,(H2,16,20)(H2,17,21)
• InChI Key: MNFZCNWJINPRBX-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄N₄O₂
• Molecular Weight: 282.30 g/mol
• Exact Mass: 282.11167570 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 10-methyl-5H-phenazine-1,6-dicarboxamide
• RefChem:132053
• 5-Methyl-5,10-dihydrophenazine-1,6-dicarboximidate
• CHEBI:210336

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9424	94.24%
Caco-2	+	0.5333	53.33%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6366	63.66%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9677	96.77%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8568	85.68%
BSEP inhibitior	-	0.5973	59.73%
P-glycoprotein inhibitior	-	0.8836	88.36%
P-glycoprotein substrate	-	0.6945	69.45%
CYP3A4 substrate	-	0.5744	57.44%
CYP2C9 substrate	-	0.6012	60.12%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.8110	81.10%
CYP2C9 inhibition	-	0.8616	86.16%
CYP2C19 inhibition	-	0.8284	82.84%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.6530	65.30%
CYP2C8 inhibition	-	0.9478	94.78%
CYP inhibitory promiscuity	-	0.7697	76.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5834	58.34%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9460	94.60%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6819	68.19%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9256	92.56%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6257	62.57%
Acute Oral Toxicity (c)	III	0.6728	67.28%
Estrogen receptor binding	+	0.8665	86.65%
Androgen receptor binding	+	0.6089	60.89%
Thyroid receptor binding	+	0.5679	56.79%
Glucocorticoid receptor binding	+	0.9105	91.05%
Aromatase binding	+	0.6584	65.84%
PPAR gamma	+	0.6449	64.49%
Honey bee toxicity	-	0.9847	98.47%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.7320	73.20%

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	98.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.36%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.17%	86.33%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	84.34%	80.33%
CHEMBL2535	P11166	Glucose transporter	83.17%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.79%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.92%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46223672
• LOTUS: LTS0253178
• wikiData: Q77519766