Dermacozine H

Details

• Internal ID: 55a849da-d277-4dfc-a8eb-f5d74952894a
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 6-carbamoyl-3-formyl-5-methyl-10H-phenazine-1-carboxylic acid
• SMILES (Canonical): CN1C2=CC(=CC(=C2NC3=CC=CC(=C31)C(=O)N)C(=O)O)C=O
• SMILES (Isomeric): CN1C2=CC(=CC(=C2NC3=CC=CC(=C31)C(=O)N)C(=O)O)C=O
• InChI: InChI=1S/C16H13N3O4/c1-19-12-6-8(7-20)5-10(16(22)23)13(12)18-11-4-2-3-9(14(11)19)15(17)21/h2-7,18H,1H3,(H2,17,21)(H,22,23)
• InChI Key: GUKUCMIJKFLKKJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃N₃O₄
• Molecular Weight: 311.29 g/mol
• Exact Mass: 311.09060590 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL3109427

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5593	55.93%
Caco-2	-	0.5703	57.03%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5976	59.76%
OATP2B1 inhibitior	-	0.7217	72.17%
OATP1B1 inhibitior	+	0.9258	92.58%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9068	90.68%
BSEP inhibitior	-	0.7262	72.62%
P-glycoprotein inhibitior	-	0.9294	92.94%
P-glycoprotein substrate	-	0.6283	62.83%
CYP3A4 substrate	-	0.5696	56.96%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	-	0.8991	89.91%
CYP3A4 inhibition	-	0.9326	93.26%
CYP2C9 inhibition	-	0.8947	89.47%
CYP2C19 inhibition	-	0.9138	91.38%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.7460	74.60%
CYP2C8 inhibition	-	0.7827	78.27%
CYP inhibitory promiscuity	-	0.9578	95.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8926	89.26%
Carcinogenicity (trinary)	Non-required	0.6141	61.41%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.8762	87.62%
Skin irritation	-	0.7979	79.79%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8374	83.74%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6804	68.04%
skin sensitisation	-	0.9312	93.12%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6136	61.36%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	+	0.8105	81.05%
Androgen receptor binding	+	0.6990	69.90%
Thyroid receptor binding	-	0.5661	56.61%
Glucocorticoid receptor binding	+	0.7797	77.97%
Aromatase binding	+	0.5994	59.94%
PPAR gamma	+	0.6760	67.60%
Honey bee toxicity	-	0.9661	96.61%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.3802	38.02%

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	97.79%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.92%	93.00%
CHEMBL4208	P20618	Proteasome component C5	87.87%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.11%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.75%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.47%	94.45%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.88%	87.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.46%	90.24%
CHEMBL2535	P11166	Glucose transporter	82.27%	98.75%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	80.89%	80.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.07%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76310270
• LOTUS: LTS0053340
• wikiData: Q77421457