Sorazinone A

Details

• Internal ID: 5acd3395-a7fc-43ad-92a1-e4359a493099
• Taxonomy: Organoheterocyclic compounds > Pyrrolopyrazines
• IUPAC Name: 4-methyl-1,7-diazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione
• InChI: InChI=1S/C11H8N2O2/c1-7-4-6-13-9(7)11(15)12-5-2-3-8(12)10(13)14/h2-6H,1H3
• InChI Key: UMNZUDYDIKGADO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈N₂O₂
• Molecular Weight: 200.19 g/mol
• Exact Mass: 200.058577502 g/mol
• Topological Polar Surface Area (TPSA): 44.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL3355652

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.6203	62.03%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7903	79.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9607	96.07%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9484	94.84%
BSEP inhibitior	-	0.8667	86.67%
P-glycoprotein inhibitior	-	0.9210	92.10%
P-glycoprotein substrate	-	0.9610	96.10%
CYP3A4 substrate	-	0.5837	58.37%
CYP2C9 substrate	+	0.5603	56.03%
CYP2D6 substrate	-	0.8846	88.46%
CYP3A4 inhibition	-	0.8716	87.16%
CYP2C9 inhibition	-	0.9543	95.43%
CYP2C19 inhibition	-	0.9282	92.82%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	+	0.5482	54.82%
CYP2C8 inhibition	-	0.9597	95.97%
CYP inhibitory promiscuity	-	0.9118	91.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9423	94.23%
Carcinogenicity (trinary)	Non-required	0.6523	65.23%
Eye corrosion	-	0.9585	95.85%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7510	75.10%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7281	72.81%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	+	0.6899	68.99%
skin sensitisation	-	0.8733	87.33%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6339	63.39%
Acute Oral Toxicity (c)	III	0.5963	59.63%
Estrogen receptor binding	-	0.4930	49.30%
Androgen receptor binding	-	0.7705	77.05%
Thyroid receptor binding	-	0.5947	59.47%
Glucocorticoid receptor binding	-	0.5496	54.96%
Aromatase binding	-	0.5078	50.78%
PPAR gamma	-	0.6620	66.20%
Honey bee toxicity	-	0.9750	97.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.7444	74.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.92%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.89%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.41%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.10%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.91%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.91%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.79%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.97%	93.40%
CHEMBL1936	P10721	Stem cell growth factor receptor	80.62%	84.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101889904
• LOTUS: LTS0105714
• wikiData: Q77563633