3,12-diazatetracyclo[8.7.0.02,8.011,15]heptadeca-1,5,7,10,12,14,16-heptaene-4,9-dione

Details

• Internal ID: b51568ec-8f69-417b-a1d3-724490272e5d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 3,12-diazatetracyclo[8.7.0.02,8.011,15]heptadeca-1,5,7,10,12,14,16-heptaene-4,9-dione
• InChI: InChI=1S/C15H8N2O2/c18-11-3-1-2-10-14(17-11)9-5-4-8-6-7-16-13(8)12(9)15(10)19/h1-7H,(H,17,18)
• InChI Key: QVJHQBASCBRCRU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈N₂O₂
• Molecular Weight: 248.24 g/mol
• Exact Mass: 248.058577502 g/mol
• Topological Polar Surface Area (TPSA): 58.50 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.6634	66.34%
Blood Brain Barrier	+	0.9379	93.79%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6077	60.77%
OATP2B1 inhibitior	-	0.8682	86.82%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5503	55.03%
P-glycoprotein inhibitior	-	0.9097	90.97%
P-glycoprotein substrate	-	0.7179	71.79%
CYP3A4 substrate	+	0.5345	53.45%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.6521	65.21%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.6365	63.65%
CYP2D6 inhibition	-	0.6623	66.23%
CYP1A2 inhibition	+	0.8031	80.31%
CYP2C8 inhibition	-	0.7647	76.47%
CYP inhibitory promiscuity	+	0.6652	66.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7543	75.43%
Carcinogenicity (trinary)	Non-required	0.5085	50.85%
Eye corrosion	-	0.9612	96.12%
Eye irritation	-	0.8466	84.66%
Skin irritation	-	0.7631	76.31%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7252	72.52%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8308	83.08%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7500	75.00%
Acute Oral Toxicity (c)	III	0.5621	56.21%
Estrogen receptor binding	+	0.9260	92.60%
Androgen receptor binding	+	0.8202	82.02%
Thyroid receptor binding	+	0.5609	56.09%
Glucocorticoid receptor binding	+	0.8618	86.18%
Aromatase binding	+	0.8815	88.15%
PPAR gamma	+	0.8299	82.99%
Honey bee toxicity	-	0.7682	76.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.6615	66.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.68%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	90.86%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.25%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.78%	99.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.09%	83.10%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.32%	96.67%
CHEMBL2581	P07339	Cathepsin D	80.81%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.44%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10243721
• LOTUS: LTS0238356
• wikiData: Q105228687