2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione

Details

• Internal ID: 509baab1-2fc1-4130-a775-4eaee3ac24d3
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
• InChI: InChI=1S/C10H8N2O2/c13-7-3-6-8-5(1-2-11-6)4-12-9(8)10(7)14/h3-4,11-12H,1-2H2
• InChI Key: KYPUUOLJPNAIDV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂O₂
• Molecular Weight: 188.18 g/mol
• Exact Mass: 188.058577502 g/mol
• Topological Polar Surface Area (TPSA): 62.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	-	0.5293	52.93%
Blood Brain Barrier	+	0.6984	69.84%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7225	72.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9528	95.28%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9493	94.93%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.8687	86.87%
CYP3A4 substrate	-	0.5656	56.56%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.7786	77.86%
CYP3A4 inhibition	-	0.7411	74.11%
CYP2C9 inhibition	-	0.5917	59.17%
CYP2C19 inhibition	-	0.6280	62.80%
CYP2D6 inhibition	-	0.7092	70.92%
CYP1A2 inhibition	+	0.7441	74.41%
CYP2C8 inhibition	-	0.9763	97.63%
CYP inhibitory promiscuity	+	0.7949	79.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.5516	55.16%
Skin irritation	-	0.7676	76.76%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6498	64.98%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8302	83.02%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6075	60.75%
Acute Oral Toxicity (c)	III	0.5300	53.00%
Estrogen receptor binding	-	0.6853	68.53%
Androgen receptor binding	-	0.5705	57.05%
Thyroid receptor binding	-	0.6947	69.47%
Glucocorticoid receptor binding	-	0.6612	66.12%
Aromatase binding	-	0.5516	55.16%
PPAR gamma	-	0.7171	71.71%
Honey bee toxicity	-	0.7372	73.72%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.8427	84.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	92.51%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.79%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	89.21%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.48%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.21%	96.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.74%	93.99%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	86.28%	81.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.24%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.67%	93.03%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.50%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.31%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.84%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.08%	94.45%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.01%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10465081
• LOTUS: LTS0022084
• wikiData: Q105147841