(3S)-3-[(2R)-butan-2-yl]-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,6-dione

Details

• Internal ID: 25a5be78-c128-4911-8579-b217389da8b2
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
• IUPAC Name: (3S)-3-[(2R)-butan-2-yl]-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,6-dione
• InChI: InChI=1S/C16H18N2O2/c1-4-9(2)14-15-12(16(20)17-14)7-10-5-6-11(19)8-13(10)18(15)3/h5-9,14H,4H2,1-3H3,(H,17,20)/t9-,14+/m1/s1
• InChI Key: GTNBOKIWQUJZFH-OTYXRUKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₂O₂
• Molecular Weight: 270.33 g/mol
• Exact Mass: 270.136827821 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 3
• 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	+	0.9921	99.21%
Caco-2	+	0.8759	87.59%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7966	79.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.5233	52.33%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6778	67.78%
P-glycoprotein inhibitior	-	0.8853	88.53%
P-glycoprotein substrate	+	0.5562	55.62%
CYP3A4 substrate	-	0.5133	51.33%
CYP2C9 substrate	-	0.5572	55.72%
CYP2D6 substrate	-	0.8936	89.36%
CYP3A4 inhibition	-	0.7524	75.24%
CYP2C9 inhibition	-	0.7420	74.20%
CYP2C19 inhibition	-	0.8510	85.10%
CYP2D6 inhibition	-	0.8523	85.23%
CYP1A2 inhibition	+	0.7314	73.14%
CYP2C8 inhibition	-	0.8948	89.48%
CYP inhibitory promiscuity	-	0.6418	64.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5542	55.42%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9927	99.27%
Skin irritation	-	0.8436	84.36%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7780	77.80%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6981	69.81%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6858	68.58%
Acute Oral Toxicity (c)	III	0.5091	50.91%
Estrogen receptor binding	+	0.5863	58.63%
Androgen receptor binding	+	0.6706	67.06%
Thyroid receptor binding	-	0.5577	55.77%
Glucocorticoid receptor binding	-	0.6392	63.92%
Aromatase binding	+	0.6115	61.15%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8147	81.47%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.5672	56.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	90.59%	98.59%
CHEMBL4040	P28482	MAP kinase ERK2	89.66%	83.82%
CHEMBL202	P00374	Dihydrofolate reductase	88.98%	89.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.33%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.49%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.40%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.57%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.00%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.56%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.86%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.09%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	80.42%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10378435
• LOTUS: LTS0260960
• wikiData: Q105019077