1,2,3,4-Tetrahydro-9h-pyrrolo[3,4-b]quinolin-9-one

Details

• Internal ID: b925cdb6-b356-4b90-92b5-cdae119248fd
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
• IUPAC Name: 1,2,3,4-tetrahydropyrrolo[3,4-b]quinolin-9-one
• InChI: InChI=1S/C11H10N2O/c14-11-7-3-1-2-4-9(7)13-10-6-12-5-8(10)11/h1-4,12H,5-6H2,(H,13,14)
• InChI Key: HRPGZTRBXDFJLS-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀N₂O
• Molecular Weight: 186.21 g/mol
• Exact Mass: 186.079312947 g/mol
• Topological Polar Surface Area (TPSA): 41.10 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.13
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 1,2,3,4-tetrahydro-9h-pyrrolo[3,4-b]quinolin-9-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.8238	82.38%
Blood Brain Barrier	+	0.7167	71.67%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Nucleus	0.3804	38.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9531	95.31%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7753	77.53%
P-glycoprotein inhibitior	-	0.9770	97.70%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.5866	58.66%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.7653	76.53%
CYP3A4 inhibition	-	0.9232	92.32%
CYP2C9 inhibition	-	0.8811	88.11%
CYP2C19 inhibition	-	0.8247	82.47%
CYP2D6 inhibition	+	0.6932	69.32%
CYP1A2 inhibition	+	0.6915	69.15%
CYP2C8 inhibition	-	0.9492	94.92%
CYP inhibitory promiscuity	-	0.6538	65.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6966	69.66%
Eye corrosion	-	0.9877	98.77%
Eye irritation	+	0.5952	59.52%
Skin irritation	-	0.7357	73.57%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6665	66.65%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8611	86.11%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6437	64.37%
Acute Oral Toxicity (c)	III	0.5927	59.27%
Estrogen receptor binding	+	0.5309	53.09%
Androgen receptor binding	-	0.4828	48.28%
Thyroid receptor binding	+	0.5869	58.69%
Glucocorticoid receptor binding	-	0.7648	76.48%
Aromatase binding	+	0.8188	81.88%
PPAR gamma	+	0.6982	69.82%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.7454	74.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.53%	98.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.56%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.66%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.43%	93.99%
CHEMBL2535	P11166	Glucose transporter	89.73%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.72%	85.94%
CHEMBL1937	Q92769	Histone deacetylase 2	86.66%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.27%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	85.00%	91.49%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.95%	90.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.96%	94.23%
CHEMBL255	P29275	Adenosine A2b receptor	83.40%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.49%	97.09%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	81.00%	98.21%

Plants that contains it

• Peganum harmala

Cross-Links

• PubChem: 12884011
• LOTUS: LTS0002922
• wikiData: Q105032761