Dermacozine I

Details

• Internal ID: 2a185051-69cd-4ef6-8861-75983b3c9bf2
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 4-benzoyl-10-methyl-5H-phenazine-1,6-dicarboxamide
• InChI: InChI=1S/C22H18N4O3/c1-26-16-9-5-8-14(21(23)28)17(16)25-18-13(10-11-15(19(18)26)22(24)29)20(27)12-6-3-2-4-7-12/h2-11,25H,1H3,(H2,23,28)(H2,24,29)
• InChI Key: LYHOSEPTWGRSRB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈N₄O₃
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.13789045 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 4-benzoyl-10-methyl-5H-phenazine-1,6-dicarboxamide
• RefChem:132061
• 4-Benzoyl-10-methyl-5,10-dihydrophenazine-1,6-dicarboximidate
• CHEMBL3109428
• CHEBI:215753

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9287	92.87%
Caco-2	+	0.5647	56.47%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6889	68.89%
OATP2B1 inhibitior	-	0.7113	71.13%
OATP1B1 inhibitior	+	0.9539	95.39%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9068	90.68%
BSEP inhibitior	+	0.7497	74.97%
P-glycoprotein inhibitior	-	0.5494	54.94%
P-glycoprotein substrate	-	0.5709	57.09%
CYP3A4 substrate	-	0.5510	55.10%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8856	88.56%
CYP3A4 inhibition	-	0.6786	67.86%
CYP2C9 inhibition	-	0.7678	76.78%
CYP2C19 inhibition	-	0.7536	75.36%
CYP2D6 inhibition	-	0.8964	89.64%
CYP1A2 inhibition	-	0.6624	66.24%
CYP2C8 inhibition	-	0.6782	67.82%
CYP inhibitory promiscuity	-	0.6234	62.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9336	93.36%
Skin irritation	-	0.7858	78.58%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4036	40.36%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.9348	93.48%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7792	77.92%
Acute Oral Toxicity (c)	III	0.6998	69.98%
Estrogen receptor binding	+	0.8371	83.71%
Androgen receptor binding	+	0.7855	78.55%
Thyroid receptor binding	-	0.5608	56.08%
Glucocorticoid receptor binding	+	0.7114	71.14%
Aromatase binding	-	0.5165	51.65%
PPAR gamma	-	0.5405	54.05%
Honey bee toxicity	-	0.9550	95.50%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7489	74.89%

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	96.40%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.52%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.65%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	89.95%	89.23%
CHEMBL2535	P11166	Glucose transporter	88.52%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.18%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.09%	99.23%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	84.28%	80.33%
CHEMBL4208	P20618	Proteasome component C5	83.45%	90.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.27%	94.62%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.52%	93.81%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.62%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76324847
• LOTUS: LTS0197193
• wikiData: Q104171455