Dermacozine J

Details

• Internal ID: 7178f873-db78-4aaf-902e-ddcf04b3ef11
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 2-acetamido-3-[(7-benzoyl-4,9-dicarbamoyl-5-methyl-10H-phenazin-1-yl)sulfanyl]propanoic acid
• InChI: InChI=1S/C27H25N5O6S/c1-13(33)30-18(27(37)38)12-39-20-9-8-16(25(28)35)23-22(20)31-21-17(26(29)36)10-15(11-19(21)32(23)2)24(34)14-6-4-3-5-7-14/h3-11,18,31H,12H2,1-2H3,(H2,28,35)(H2,29,36)(H,30,33)(H,37,38)
• InChI Key: ZSWYLEPUUBUTJS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₅N₅O₆S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.15255471 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

• CHEMBL3109425

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8291	82.91%
Caco-2	-	0.8492	84.92%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4278	42.78%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8059	80.59%
P-glycoprotein inhibitior	+	0.6791	67.91%
P-glycoprotein substrate	+	0.7063	70.63%
CYP3A4 substrate	+	0.5936	59.36%
CYP2C9 substrate	+	0.5992	59.92%
CYP2D6 substrate	-	0.8856	88.56%
CYP3A4 inhibition	-	0.8811	88.11%
CYP2C9 inhibition	-	0.7011	70.11%
CYP2C19 inhibition	-	0.7522	75.22%
CYP2D6 inhibition	-	0.8595	85.95%
CYP1A2 inhibition	-	0.7420	74.20%
CYP2C8 inhibition	+	0.4919	49.19%
CYP inhibitory promiscuity	-	0.8120	81.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6111	61.11%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9644	96.44%
Skin irritation	-	0.7894	78.94%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7358	73.58%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5907	59.07%
skin sensitisation	-	0.8731	87.31%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7941	79.41%
Acute Oral Toxicity (c)	III	0.6169	61.69%
Estrogen receptor binding	+	0.6964	69.64%
Androgen receptor binding	+	0.8426	84.26%
Thyroid receptor binding	+	0.6828	68.28%
Glucocorticoid receptor binding	+	0.7864	78.64%
Aromatase binding	-	0.6213	62.13%
PPAR gamma	+	0.7514	75.14%
Honey bee toxicity	-	0.8927	89.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5748	57.48%
Fish aquatic toxicity	+	0.7643	76.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.02%	90.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.31%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.77%	91.11%
CHEMBL3902	P09211	Glutathione S-transferase Pi	89.01%	93.81%
CHEMBL1255126	O15151	Protein Mdm4	88.85%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.41%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.94%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.27%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.61%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.24%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.35%	93.00%

Plants that contains it

• Boronia megastigma

Cross-Links

• PubChem: 76317496
• LOTUS: LTS0007723
• wikiData: Q105277894