11H-pyrido[1,2-b][2,7]naphthyridine-6,7-dione

Details

• Internal ID: 7897fce4-f54e-454c-8c98-f9c13594e07e
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 11H-pyrido[1,2-b][2,7]naphthyridine-6,7-dione
• SMILES (Canonical): C1C2=C(C=CN=C2)C=C3N1C=CC(=O)C3=O
• SMILES (Isomeric): C1C2=C(C=CN=C2)C=C3N1C=CC(=O)C3=O
• InChI: InChI=1S/C12H8N2O2/c15-11-2-4-14-7-9-6-13-3-1-8(9)5-10(14)12(11)16/h1-6H,7H2
• InChI Key: JLSBPZLVVDHAHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈N₂O₂
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.058577502 g/mol
• Topological Polar Surface Area (TPSA): 50.30 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.8407	84.07%
Blood Brain Barrier	+	0.8879	88.79%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8542	85.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9617	96.17%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8067	80.67%
BSEP inhibitior	+	0.5748	57.48%
P-glycoprotein inhibitior	-	0.9592	95.92%
P-glycoprotein substrate	-	0.7620	76.20%
CYP3A4 substrate	-	0.5814	58.14%
CYP2C9 substrate	-	0.6117	61.17%
CYP2D6 substrate	-	0.8012	80.12%
CYP3A4 inhibition	-	0.7956	79.56%
CYP2C9 inhibition	+	0.5260	52.60%
CYP2C19 inhibition	-	0.5173	51.73%
CYP2D6 inhibition	-	0.7847	78.47%
CYP1A2 inhibition	+	0.6831	68.31%
CYP2C8 inhibition	-	0.8104	81.04%
CYP inhibitory promiscuity	+	0.8859	88.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5741	57.41%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.6005	60.05%
Skin irritation	-	0.7317	73.17%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5662	56.62%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7534	75.34%
skin sensitisation	-	0.8324	83.24%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5770	57.70%
Acute Oral Toxicity (c)	III	0.5241	52.41%
Estrogen receptor binding	+	0.5326	53.26%
Androgen receptor binding	-	0.7633	76.33%
Thyroid receptor binding	-	0.6494	64.94%
Glucocorticoid receptor binding	+	0.6274	62.74%
Aromatase binding	+	0.8834	88.34%
PPAR gamma	-	0.5394	53.94%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5795	57.95%

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	96.63%	94.45%
CHEMBL3038469	P24941	CDK2/Cyclin A	95.71%	91.38%
CHEMBL255	P29275	Adenosine A2b receptor	94.40%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.90%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.91%	93.40%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.84%	85.30%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	89.64%	97.25%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.38%	96.67%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.67%	96.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	83.02%	91.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.75%	91.24%
CHEMBL3384	Q16512	Protein kinase N1	82.33%	80.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.31%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.29%	98.95%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	80.98%	95.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.86%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163039714
• LOTUS: LTS0083948
• wikiData: Q105131026