2,4,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,7(11),13,15,17-heptaene-8,10-dione

Details

• Internal ID: ed7bad5f-05ad-4ce1-b82a-a0ef63f454b3
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Alpha carbolines
• IUPAC Name: 2,4,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,7(11),13,15,17-heptaene-8,10-dione
• InChI: InChI=1S/C15H8N4O2/c20-14-11-9-5-16-6-19(9)13-10(12(11)15(21)18-14)7-3-1-2-4-8(7)17-13/h1-6,17H,(H,18,20,21)
• InChI Key: WXUJAQBSBZLVEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈N₄O₂
• Molecular Weight: 276.25 g/mol
• Exact Mass: 276.06472551 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 4
• 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	+	0.9947	99.47%
Caco-2	+	0.7304	73.04%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7177	71.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8316	83.16%
BSEP inhibitior	+	0.6427	64.27%
P-glycoprotein inhibitior	-	0.8928	89.28%
P-glycoprotein substrate	-	0.8658	86.58%
CYP3A4 substrate	+	0.5758	57.58%
CYP2C9 substrate	+	0.5848	58.48%
CYP2D6 substrate	-	0.8845	88.45%
CYP3A4 inhibition	-	0.9253	92.53%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	-	0.7974	79.74%
CYP2D6 inhibition	-	0.8315	83.15%
CYP1A2 inhibition	+	0.7395	73.95%
CYP2C8 inhibition	+	0.4620	46.20%
CYP inhibitory promiscuity	-	0.9141	91.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5412	54.12%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9639	96.39%
Skin irritation	-	0.8774	87.74%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	+	0.7036	70.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6654	66.54%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6659	66.59%
skin sensitisation	-	0.9587	95.87%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5213	52.13%
Acute Oral Toxicity (c)	III	0.3685	36.85%
Estrogen receptor binding	+	0.7906	79.06%
Androgen receptor binding	+	0.6321	63.21%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	+	0.9234	92.34%
Aromatase binding	+	0.8442	84.42%
PPAR gamma	+	0.8210	82.10%
Honey bee toxicity	-	0.8892	88.92%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	-	0.7240	72.40%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5785	P19525	Interferon-induced, double-stranded RNA-activated protein kinase	100 nM	IC50	via Super-PRED
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	100 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.41%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.63%	93.99%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.11%	88.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.96%	94.62%
CHEMBL1937	Q92769	Histone deacetylase 2	92.25%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	90.66%	98.59%
CHEMBL1829	O15379	Histone deacetylase 3	90.32%	95.00%
CHEMBL1781	P11387	DNA topoisomerase I	89.28%	97.00%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	89.16%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.51%	94.00%
CHEMBL240	Q12809	HERG	88.38%	89.76%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	88.14%	93.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.04%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.59%	91.11%
CHEMBL308	P06493	Cyclin-dependent kinase 1	87.49%	91.73%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.34%	89.44%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.52%	80.96%
CHEMBL5491	P30291	Serine/threonine-protein kinase WEE1	85.27%	97.46%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	85.11%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.77%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.69%	96.67%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.40%	85.49%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	83.91%	81.14%
CHEMBL3524	P56524	Histone deacetylase 4	83.67%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.56%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.05%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.78%	94.73%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	82.61%	96.47%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.35%	92.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.01%	92.29%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.69%	94.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.23%	85.94%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.11%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6419741
• LOTUS: LTS0047520
• wikiData: Q82235793