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

Details

• Internal ID: 91935e98-f2a5-4346-8ff3-26f9457f933d
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 3-[1-(2-methylpropylidene)-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-4-yl]propanamide
• InChI: InChI=1S/C18H20N4O3/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/h3-6,9-10,14H,7-8H2,1-2H3,(H2,19,23)(H,21,24)
• InChI Key: UKYRPVOCKVERNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₄O₃
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.15354051 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	-	0.5816	58.16%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7746	77.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.7223	72.23%
OCT2 inhibitior	-	0.6817	68.17%
BSEP inhibitior	+	0.7702	77.02%
P-glycoprotein inhibitior	-	0.6815	68.15%
P-glycoprotein substrate	-	0.5358	53.58%
CYP3A4 substrate	+	0.5773	57.73%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	+	0.5054	50.54%
CYP2C9 inhibition	-	0.6015	60.15%
CYP2C19 inhibition	-	0.5928	59.28%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.5792	57.92%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6640	66.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9983	99.83%
Skin irritation	-	0.8127	81.27%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6780	67.80%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.7051	70.51%
skin sensitisation	-	0.8786	87.86%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8545	85.45%
Acute Oral Toxicity (c)	III	0.5698	56.98%
Estrogen receptor binding	-	0.4746	47.46%
Androgen receptor binding	-	0.5880	58.80%
Thyroid receptor binding	+	0.5152	51.52%
Glucocorticoid receptor binding	+	0.7387	73.87%
Aromatase binding	+	0.5604	56.04%
PPAR gamma	+	0.7245	72.45%
Honey bee toxicity	-	0.9236	92.36%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.5075	50.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.90%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.48%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.99%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.48%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	84.50%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	84.33%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.55%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.51%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73306788
• LOTUS: LTS0166566
• wikiData: Q104198322