Ascidiathiazone A

Details

• Internal ID: 391aba89-3e01-4e5b-92dc-3265f4add637
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 1,1,5,10-tetraoxo-3,4-dihydro-2H-pyrido[2,3-g][1,4]benzothiazine-7-carboxylic acid
• InChI: InChI=1S/C12H8N2O6S/c15-9-5-1-2-6(12(17)18)14-7(5)10(16)8-11(9)21(19,20)4-3-13-8/h1-2,13H,3-4H2,(H,17,18)
• InChI Key: HNRNJVWZIQOLOL-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈N₂O₆S
• Molecular Weight: 308.27 g/mol
• Exact Mass: 308.01030715 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.61
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:65448
• 5,10-dioxo-3,4,5,10-tetrahydro-2H-[1,4]thiazino[2,3-g]quinoline-7-carboxylic acid 1,1-dioxide
• 1,1,5,10-tetraoxo-3,4-dihydro-2H-pyrido(2,3-g)(1,4)benzothiazine-7-carboxylic acid
• 1,1,5,10-tetraoxo-3,4-dihydro-2H-pyrido[2,3-g][1,4]benzothiazine-7-carboxylic acid
• 5,10-dioxo-3,4,5,10-tetrahydro-2H-(1,4)thiazino(2,3-g)quinoline-7-carboxylic acid 1,1-dioxide
• RefChem:916296
• 2H-pyrido[2,3-g][1,4]benzothiazine-5,10-dione, 3,4-dihydro-1,1-dioxo-7-carboxylic acid
• ACIDIATHIAZONE A
• CHEMBL226553
• SCHEMBL13118717
• DTXSID301115225
• 880137-41-7
• Q27133892
• 2H-Pyrido[2,3-g]-1,4-benzothiazine-7-carboxylic acid, 3,4,5,10-tetrahydro-5,10-dioxo-, 1,1-dioxide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9166	91.66%
Caco-2	-	0.7994	79.94%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4969	49.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9439	94.39%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.7769	77.69%
CYP3A4 substrate	-	0.5703	57.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.7823	78.23%
CYP2C9 inhibition	-	0.6408	64.08%
CYP2C19 inhibition	-	0.7269	72.69%
CYP2D6 inhibition	-	0.8502	85.02%
CYP1A2 inhibition	-	0.6431	64.31%
CYP2C8 inhibition	-	0.8973	89.73%
CYP inhibitory promiscuity	-	0.7645	76.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6929	69.29%
Carcinogenicity (trinary)	Non-required	0.6129	61.29%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.7634	76.34%
Skin corrosion	-	0.9151	91.51%
Ames mutagenesis	-	0.6044	60.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.8466	84.66%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8310	83.10%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5978	59.78%
Acute Oral Toxicity (c)	III	0.5997	59.97%
Estrogen receptor binding	-	0.7295	72.95%
Androgen receptor binding	+	0.6614	66.14%
Thyroid receptor binding	-	0.7240	72.40%
Glucocorticoid receptor binding	-	0.6293	62.93%
Aromatase binding	-	0.5834	58.34%
PPAR gamma	+	0.5954	59.54%
Honey bee toxicity	-	0.9350	93.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4697	46.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1811	P34995	Prostanoid EP1 receptor	92.32%	95.71%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.36%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.78%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.73%	96.09%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	81.78%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.34%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11673949
• LOTUS: LTS0237100
• wikiData: Q27133892