6H-Pyrido(4,3-b)carbazole, 8-methoxy-5,11-dimethyl-

Details

• Internal ID: 2087a0c1-2407-438a-9ca3-b29666075ab1
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 8-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole
• InChI: InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-5-4-12(21-3)8-16(14)20-18/h4-9,20H,1-3H3
• InChI Key: LXTHPJOVHPWMDH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆N₂O
• Molecular Weight: 276.30 g/mol
• Exact Mass: 276.126263138 g/mol
• Topological Polar Surface Area (TPSA): 37.90 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 8-Methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole
• NSC600614
• 6H-Pyrido(4,3-b)carbazole, 8-methoxy-5,11-dimethyl-
• 8-Methoxy-5,11-dimethyl-6H-pyrido(4,3-b)carbazole
• DTXSID00200609
• NSC-600614
• 8-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol
• 5,11-Dimethyl-6H-pyrido[4,3-b]carbazol-8-yl methyl ether

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	-	0.5200	52.00%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8715	87.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6568	65.68%
P-glycoprotein inhibitior	-	0.7059	70.59%
P-glycoprotein substrate	-	0.5572	55.72%
CYP3A4 substrate	-	0.5097	50.97%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7611	76.11%
CYP3A4 inhibition	+	0.7720	77.20%
CYP2C9 inhibition	-	0.8882	88.82%
CYP2C19 inhibition	-	0.8023	80.23%
CYP2D6 inhibition	+	0.8740	87.40%
CYP1A2 inhibition	+	0.9408	94.08%
CYP2C8 inhibition	+	0.8447	84.47%
CYP inhibitory promiscuity	+	0.6683	66.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9723	97.23%
Carcinogenicity (trinary)	Non-required	0.4183	41.83%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.6309	63.09%
Skin irritation	-	0.8465	84.65%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	+	0.7846	78.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6522	65.22%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5013	50.13%
skin sensitisation	-	0.9273	92.73%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.8694	86.94%
Acute Oral Toxicity (c)	III	0.5769	57.69%
Estrogen receptor binding	+	0.8497	84.97%
Androgen receptor binding	+	0.7909	79.09%
Thyroid receptor binding	+	0.8493	84.93%
Glucocorticoid receptor binding	+	0.8828	88.28%
Aromatase binding	+	0.8789	87.89%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.8962	89.62%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.7301	73.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	99.73%	93.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	98.98%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.87%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	94.72%	98.59%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.68%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.70%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.88%	94.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	92.81%	80.96%
CHEMBL4208	P20618	Proteasome component C5	92.14%	90.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	91.87%	96.47%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	91.58%	99.23%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.14%	91.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	90.73%	93.31%
CHEMBL1951	P21397	Monoamine oxidase A	90.50%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.96%	93.99%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.06%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.56%	93.65%
CHEMBL2535	P11166	Glucose transporter	87.25%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.20%	94.80%
CHEMBL240	Q12809	HERG	86.22%	89.76%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.82%	92.68%
CHEMBL1781	P11387	DNA topoisomerase I	85.75%	97.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.77%	97.53%
CHEMBL5543	Q9Y463	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	84.63%	94.70%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.22%	85.49%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	83.14%	95.55%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	82.41%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.34%	89.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.80%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.57%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.43%	96.67%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	80.39%	96.11%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.05%	100.00%

Plants that contains it

• Ochrosia compta

Cross-Links

• PubChem: 353174
• LOTUS: LTS0127948
• wikiData: Q83073752