11-methyl-6H-pyrido[4,3-b]carbazole-5-carbaldehyde

Details

• Internal ID: 1d4f0fdc-7056-47a7-a53a-a598aac78e7c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 11-methyl-6H-pyrido[4,3-b]carbazole-5-carbaldehyde
• SMILES (Canonical): CC1=C2C=NC=CC2=C(C3=C1C4=CC=CC=C4N3)C=O
• SMILES (Isomeric): CC1=C2C=NC=CC2=C(C3=C1C4=CC=CC=C4N3)C=O
• InChI: InChI=1S/C17H12N2O/c1-10-13-8-18-7-6-11(13)14(9-20)17-16(10)12-4-2-3-5-15(12)19-17/h2-9,19H,1H3
• InChI Key: GEGSTIQXXZRQTO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂N₂O
• Molecular Weight: 260.29 g/mol
• Exact Mass: 260.094963011 g/mol
• Topological Polar Surface Area (TPSA): 45.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 77251-57-1
• 17-Oxoellipticine
• 11-methyl-6H-pyrido[4,3-b]carbazole-5-carbaldehyde
• DTXSID90227986
• A840183
• 11-methyl-6H-pyrido[4,3-b]carbazol-5-carbaldehyd
• 11-methyl-6H-pyrido[4,3-b]carbazole-5-carboxaldehyde
• 6H-Pyrido(4,3-b)carbazole-5-carboxaldehyde, 11-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5959	59.59%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8281	82.81%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8717	87.17%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5914	59.14%
P-glycoprotein inhibitior	-	0.8814	88.14%
P-glycoprotein substrate	-	0.7898	78.98%
CYP3A4 substrate	-	0.5075	50.75%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	+	0.7907	79.07%
CYP2C9 inhibition	-	0.8325	83.25%
CYP2C19 inhibition	-	0.5141	51.41%
CYP2D6 inhibition	+	0.5576	55.76%
CYP1A2 inhibition	+	0.9423	94.23%
CYP2C8 inhibition	+	0.8068	80.68%
CYP inhibitory promiscuity	+	0.5208	52.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.7477	74.77%
Skin irritation	-	0.5862	58.62%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5852	58.52%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5771	57.71%
skin sensitisation	-	0.8448	84.48%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7242	72.42%
Acute Oral Toxicity (c)	III	0.6970	69.70%
Estrogen receptor binding	+	0.9234	92.34%
Androgen receptor binding	+	0.6654	66.54%
Thyroid receptor binding	+	0.6239	62.39%
Glucocorticoid receptor binding	+	0.9197	91.97%
Aromatase binding	+	0.9107	91.07%
PPAR gamma	+	0.6483	64.83%
Honey bee toxicity	-	0.9010	90.10%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.6400	64.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	96.96%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.73%	95.56%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	91.19%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.75%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.45%	85.30%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.36%	93.65%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.15%	88.56%
CHEMBL240	Q12809	HERG	88.56%	89.76%
CHEMBL2581	P07339	Cathepsin D	87.96%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.74%	96.00%
CHEMBL3524	P56524	Histone deacetylase 4	87.74%	92.97%
CHEMBL3401	O75469	Pregnane X receptor	86.71%	94.73%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	86.54%	99.23%
CHEMBL1781	P11387	DNA topoisomerase I	86.31%	97.00%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	86.31%	93.24%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.93%	89.44%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.20%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.50%	85.49%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	83.74%	85.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.93%	96.00%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	81.81%	98.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.52%	90.08%
CHEMBL1951	P21397	Monoamine oxidase A	81.19%	91.49%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.15%	94.08%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.91%	80.96%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.86%	88.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.71%	94.80%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.45%	97.36%

Plants that contains it

• Strychnos dinklagei

Cross-Links

• PubChem: 131762
• LOTUS: LTS0147685
• wikiData: Q83107839