methyl 2-(1-oxo-9H-pyrido[3,4-b]indol-2-yl)benzoate

Details

• Internal ID: 0aa19860-b0b2-4e0f-89f4-5c070c50a26a
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: methyl 2-(1-oxo-9H-pyrido[3,4-b]indol-2-yl)benzoate
• InChI: InChI=1S/C19H14N2O3/c1-24-19(23)14-7-3-5-9-16(14)21-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-11,20H,1H3
• InChI Key: NTMHPHADSMMFRO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄N₂O₃
• Molecular Weight: 318.30 g/mol
• Exact Mass: 318.10044231 g/mol
• Topological Polar Surface Area (TPSA): 62.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	+	0.7905	79.05%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8776	87.76%
BSEP inhibitior	+	0.8423	84.23%
P-glycoprotein inhibitior	-	0.6303	63.03%
P-glycoprotein substrate	-	0.8122	81.22%
CYP3A4 substrate	+	0.5916	59.16%
CYP2C9 substrate	-	0.5764	57.64%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.5270	52.70%
CYP2C9 inhibition	+	0.5701	57.01%
CYP2C19 inhibition	+	0.5119	51.19%
CYP2D6 inhibition	-	0.8078	80.78%
CYP1A2 inhibition	+	0.7604	76.04%
CYP2C8 inhibition	-	0.6131	61.31%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5151	51.51%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8785	87.85%
Skin irritation	-	0.8627	86.27%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4170	41.70%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9380	93.80%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6812	68.12%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	+	0.9670	96.70%
Androgen receptor binding	+	0.6066	60.66%
Thyroid receptor binding	+	0.5721	57.21%
Glucocorticoid receptor binding	+	0.8295	82.95%
Aromatase binding	+	0.7366	73.66%
PPAR gamma	+	0.6969	69.69%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9015	90.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	90.64%	98.59%
CHEMBL4040	P28482	MAP kinase ERK2	89.37%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.39%	92.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.92%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	87.18%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.72%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.62%	85.14%
CHEMBL2535	P11166	Glucose transporter	85.30%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.31%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.28%	90.00%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	81.91%	81.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.64%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11056237
• LOTUS: LTS0224741
• wikiData: Q105185515