3-[1-(2-methylpropyl)-3,6-dioxo-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-4-yl]propanamide

Details

• Internal ID: 14f95ea0-288a-4cfa-af22-ec0c9140c239
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 3-[1-(2-methylpropyl)-3,6-dioxo-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-4-yl]propanamide
• InChI: InChI=1S/C18H22N4O3/c1-10(2)9-13-16-20-12-6-4-3-5-11(12)18(25)22(16)14(17(24)21-13)7-8-15(19)23/h3-6,10,13-14H,7-9H2,1-2H3,(H2,19,23)(H,21,24)
• InChI Key: UAOSLESQKDQZRL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂N₄O₃
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.16919058 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	-	0.5564	55.64%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6470	64.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.7223	72.23%
OCT2 inhibitior	-	0.6317	63.17%
BSEP inhibitior	+	0.6468	64.68%
P-glycoprotein inhibitior	-	0.6572	65.72%
P-glycoprotein substrate	+	0.6080	60.80%
CYP3A4 substrate	+	0.5540	55.40%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	-	0.8203	82.03%
CYP2C9 inhibition	-	0.6958	69.58%
CYP2C19 inhibition	-	0.5911	59.11%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.5365	53.65%
CYP2C8 inhibition	-	0.6083	60.83%
CYP inhibitory promiscuity	-	0.6445	64.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6522	65.22%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9983	99.83%
Skin irritation	-	0.8272	82.72%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7079	70.79%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.8962	89.62%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8359	83.59%
Acute Oral Toxicity (c)	III	0.5151	51.51%
Estrogen receptor binding	-	0.5076	50.76%
Androgen receptor binding	+	0.5859	58.59%
Thyroid receptor binding	-	0.5095	50.95%
Glucocorticoid receptor binding	+	0.6697	66.97%
Aromatase binding	+	0.5785	57.85%
PPAR gamma	+	0.7011	70.11%
Honey bee toxicity	-	0.9246	92.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.6118	61.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.73%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.17%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.48%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	88.27%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.17%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.79%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.14%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.02%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.59%	97.09%
CHEMBL1781	P11387	DNA topoisomerase I	80.27%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.05%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73099168
• LOTUS: LTS0209459
• wikiData: Q104198009