3-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-1-methylquinazoline-2,4-dione

Details

• Internal ID: 4f162b26-82fb-4795-a357-8c0d46049684
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 3-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-1-methylquinazoline-2,4-dione
• InChI: InChI=1S/C19H17N3O4/c1-21-15-9-5-2-6-12(15)16(23)22(18(21)25)11-10-19(26)13-7-3-4-8-14(13)20-17(19)24/h2-9,26H,10-11H2,1H3,(H,20,24)
• InChI Key: FBBSGIRWWJHAEU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇N₃O₄
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.12190603 g/mol
• Topological Polar Surface Area (TPSA): 90.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6599	65.99%
Caco-2	-	0.6870	68.70%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6116	61.16%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4594	45.94%
P-glycoprotein inhibitior	-	0.7758	77.58%
P-glycoprotein substrate	-	0.6248	62.48%
CYP3A4 substrate	+	0.6328	63.28%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.9494	94.94%
CYP2C9 inhibition	-	0.7295	72.95%
CYP2C19 inhibition	-	0.8451	84.51%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.8935	89.35%
CYP2C8 inhibition	-	0.8235	82.35%
CYP inhibitory promiscuity	-	0.8733	87.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5826	58.26%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9546	95.46%
Skin irritation	-	0.8130	81.30%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4031	40.31%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8934	89.34%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6501	65.01%
Acute Oral Toxicity (c)	III	0.6273	62.73%
Estrogen receptor binding	+	0.7190	71.90%
Androgen receptor binding	+	0.6510	65.10%
Thyroid receptor binding	+	0.6959	69.59%
Glucocorticoid receptor binding	-	0.5407	54.07%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6229	62.29%
Honey bee toxicity	-	0.9302	93.02%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.7015	70.15%

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	98.65%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.19%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.49%	85.14%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.63%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.50%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.43%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.47%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.09%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.24%	94.00%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	82.04%	91.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.97%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71477193
• LOTUS: LTS0049874
• wikiData: Q104992548